4-Amino-2-cyanomethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester
TL;DR: 4-Amino-2-cyanomethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester (CAS 333415-86-4) is a chemical compound with molecular formula C9H10N4O2S and molecular weight 238.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-amino-2-(cyanomethylsulfanyl)pyrimidine-5-carboxylate
Also Known As: BAS 02748752, Ethyl 4-amino-2-((cyanomethyl)thio)pyrimidine-5-carboxylate, 4-Amino-2-cyanomethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester, ethyl 4-amino-2-(cyanomethylsulfanyl)pyrimidine-5-carboxylate
| Molecular Formula | C9H10N4O2S |
|---|---|
| Molecular Weight | 238.05 g/mol |
| LogP | 0.85118 |
| Topological Polar Surface Area | 101.89 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 238.05244 |
| Heavy Atoms | 16 |
| Complexity | 430.00742 |
Chemical Identifiers
| CAS Number | 333415-86-4 |
|---|---|
| SMILES | CCOC(=O)C1=CN=C(N=C1N)SCC#N |
Product Overview
4-Amino-2-cyanomethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester (CAS 333415-86-4), with molecular formula C9H10N4O2S and molecular weight 238.05 g/mol. IUPAC: ethyl 4-amino-2-(cyanomethylsulfanyl)pyrimidine-5-carboxylate.
Chemical Property Profile of 4-Amino-2-cyanomethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester
Property Insights of 4-Amino-2-cyanomethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester
The XLogP value of 0.85118 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Amino-2-cyanomethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester. The TPSA of 101.89 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Amino-2-cyanomethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester. Following Lipinski's Rule of Five, 4-Amino-2-cyanomethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester has 1 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-Amino-2-cyanomethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester?
The CAS number of 4-Amino-2-cyanomethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester is 333415-86-4.
What is the molecular formula of 4-Amino-2-cyanomethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester?
The molecular formula of 4-Amino-2-cyanomethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester is C9H10N4O2S.
What is the molecular weight of 4-Amino-2-cyanomethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester?
The molecular weight of 4-Amino-2-cyanomethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester is 238.05 g/mol.
Where can I buy 4-Amino-2-cyanomethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester?
You can request a quote for 4-Amino-2-cyanomethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Amino-2-cyanomethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for 4-Amino-2-cyanomethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.