4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester
TL;DR: 4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester (CAS 778-97-2) is a chemical compound with molecular formula C9H13N3O2S and molecular weight 227.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-amino-2-ethylsulfanylpyrimidine-5-carboxylate
Also Known As: 4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester, Ethyl 4-amino-2-(ethylthio)pyrimidine-5-carboxylate, ethyl 4-amino-2-ethylsulfanylpyrimidine-5-carboxylate, 4-Amino-5-carbethoxy-2-ethylmercaptopyrimidine, ethyl 4-amino-2-ethylsulfanyl-pyrimidine-5-carboxylate
| Molecular Formula | C9H13N3O2S |
|---|---|
| Molecular Weight | 227.07 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 103.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 227.07285 |
| Heavy Atoms | 15 |
| Complexity | 216.0 |
Chemical Identifiers
| CAS Number | 778-97-2 |
|---|---|
| SMILES | CCOC(=O)C1=CN=C(N=C1N)SCC |
| InChIKey | ODFLPYCOQXPONS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester (CAS 778-97-2), with molecular formula C9H13N3O2S and molecular weight 227.07 g/mol. IUPAC: ethyl 4-amino-2-ethylsulfanylpyrimidine-5-carboxylate.
Chemical Property Profile of 4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester
Property Insights of 4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester. The TPSA of 103.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester. Following Lipinski's Rule of Five, 4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester has 1 hydrogen bond donor(s) and 6 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-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester?
The CAS number of 4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester is 778-97-2.
What is the molecular formula of 4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester?
The molecular formula of 4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester is C9H13N3O2S.
What is the molecular weight of 4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester?
The molecular weight of 4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester is 227.07 g/mol.
Where can I buy 4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester?
You can request a quote for 4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic 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-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for 4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.