N%3dC(C)N%3d1)
| Size | Price | Stock | Qty |
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| 100mg |
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| 250mg |
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| Other Sizes |
| Targets |
As a synthetic building block, this compound does not have a defined biological target. The chlorinated alkylpyrimidine scaffold is commonly found in drugs targeting kinases, GPCRs, and ion channels. The chlorine allows for the introduction of amine, alkoxy, or other nucleophilic groups, while the ethyl and methyl groups contribute to lipophilicity and steric effects. The compound is used to generate libraries of pyrimidine-based compounds with potential therapeutic applications.
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| ln Vitro |
No direct in vitro biological activity data have been reported for this intermediate. Pyrimidine derivatives with similar substitution patterns have demonstrated activity against various kinases (e.g., CDK, PI3K) with IC50 values in the nanomolar range. The compound itself is not tested in bioassays; rather, it is evaluated for chemical purity and reactivity. The final products derived from this intermediate are screened for biological activity in appropriate assays.
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| ln Vivo |
No in vivo pharmacological data exist for this compound. As an intermediate, it is not intended for administration. Its biological effects would be realized only after conversion to drug candidates. In animal models, related pyrimidine kinase inhibitors have shown oral efficacy in tumor xenografts and inflammatory models at doses of 3–30 mg/kg, but these data do not apply to the parent intermediate.
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| Enzyme Assay |
For pyrimidine-based enzyme assays, the final derivatives are incubated with recombinant kinases in kinase buffer (50 mM Tris-HCl pH 7.4, 10 mM MgCl2, 1 mM DTT, 0.01% Triton X-100) with ATP and a peptide substrate. After incubation at 30°C for 30–60 minutes, phosphorylation is detected using a luminescent kinase assay (e.g., ADP-Glo) or by ELISA with anti-phospho antibodies. IC50 values are derived from 8-point dose-response curves in duplicate.
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| Cell Assay |
Cell-based assays for pyrimidine derivatives are performed by culturing cancer or immune cell lines (e.g., HCT116, Jurkat) in RPMI-1640 with 10% FBS. Cells are treated with serial dilutions of test compounds (0.1 nM to 10 µM) for 48–72 hours, and viability is measured using CellTiter-Glo. For mechanistic studies, apoptosis markers (caspase-3/7) and cell cycle distribution are assessed by flow cytometry. EC50 values are calculated using nonlinear regression, with appropriate positive controls.
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| Animal Protocol |
In vivo evaluation of pyrimidine drug candidates typically involves oral administration to mice bearing tumor xenografts or with induced inflammation. Doses range from 3 to 50 mg/kg daily. Tumor volume or disease scores are recorded over 14–21 days. Plasma is collected for PK analysis, and tumors or target tissues are harvested for PD biomarker assessment (e.g., phosphorylated kinase levels). Standard protocols include vehicle controls and a reference compound.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of this intermediate are not documented. Based on its molecular weight and LogP (estimated ~2.3), it is expected to be moderately lipophilic. The chlorine and alkyl groups confer metabolic stability. After derivatization, final compounds may show good oral bioavailability. The intermediate should be stored at room temperature in a dry, airtight container, protected from light.
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| Toxicity/Toxicokinetics |
No toxicological data are available. As a chlorinated pyrimidine, handle with standard precautions: fume hood, gloves, and goggles. The compound may cause skin irritation. If used in drug development, a full toxicology assessment would be required for the final drug substance, not for this intermediate.
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| Additional Infomation |
This compound is a research chemical for synthetic purposes and is not an approved drug. It has no clinical trial history. Its primary value is as a building block for the synthesis of pyrimidine-based pharmaceuticals, particularly kinase inhibitors and antiviral agents. Typical purity is ≥95% by HPLC. Storage at room temperature in a tightly sealed container is recommended.
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| Molecular Formula |
C7H9CLN2
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|---|---|
| Molecular Weight |
156.612760305405
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| Exact Mass |
156.045
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| CAS # |
89966-72-3
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| PubChem CID |
13153403
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| Appearance |
Typically exists as solids at room temperature
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| Density |
1.143g/cm3
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| Boiling Point |
209.1ºC at 760 mmHg
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| Flash Point |
99.8ºC
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| Index of Refraction |
1.521
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| LogP |
2.001
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
1
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| Heavy Atom Count |
10
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| Complexity |
108
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| Defined Atom Stereocenter Count |
0
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| SMILES |
ClC1C=C(CC)N=C(C)N=1
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| InChi Key |
JQRFVVPNKXQKBM-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C7H9ClN2/c1-3-6-4-7(8)10-5(2)9-6/h4H,3H2,1-2H3
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| Chemical Name |
4-chloro-6-ethyl-2-methylpyrimidine
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| HS Tariff Code |
2934.99.9228
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 6.3853 mL | 31.9264 mL | 63.8529 mL | |
| 5 mM | 1.2771 mL | 6.3853 mL | 12.7706 mL | |
| 10 mM | 0.6385 mL | 3.1926 mL | 6.3853 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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