Ethyl 4-(benzylamino)-2-(methylthio)pyrimidine-5-carboxylate
TL;DR: Ethyl 4-(benzylamino)-2-(methylthio)pyrimidine-5-carboxylate (CAS 100973-67-9) is a chemical compound with molecular formula C15H17N3O2S and molecular weight 303.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-(benzylamino)-2-methylsulfanylpyrimidine-5-carboxylate
Also Known As: ethyl 4-(benzylamino)-2-(methylthio)pyrimidine-5-carboxylate, ethyl 4-(benzylamino)-2-methylsulfanylpyrimidine-5-carboxylate, ASN 13120318, 5-Pyrimidinecarboxylic acid, 2-(methylthio)-4-[(phenylmethyl)amino]-, ethyl ester, ETHYL 4-(BENZYLAMINO)-2-(METHYLSULFANYL)PYRIMIDINE-5-CARBOXYLATE
| Molecular Formula | C15H17N3O2S |
|---|---|
| Molecular Weight | 303.10 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 89.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 303.10416 |
| Heavy Atoms | 21 |
| Complexity | 324.0 |
Chemical Identifiers
| CAS Number | 100973-67-9 |
|---|---|
| SMILES | CCOC(=O)C1=CN=C(N=C1NCC2=CC=CC=C2)SC |
| InChIKey | JUVBOQHAEZDXDP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 4-(benzylamino)-2-(methylthio)pyrimidine-5-carboxylate (CAS 100973-67-9), with molecular formula C15H17N3O2S and molecular weight 303.10 g/mol. IUPAC: ethyl 4-(benzylamino)-2-methylsulfanylpyrimidine-5-carboxylate.
Chemical Property Profile of Ethyl 4-(benzylamino)-2-(methylthio)pyrimidine-5-carboxylate
Property Insights of Ethyl 4-(benzylamino)-2-(methylthio)pyrimidine-5-carboxylate
The XLogP value of 3.6 indicates that Ethyl 4-(benzylamino)-2-(methylthio)pyrimidine-5-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 89.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 4-(benzylamino)-2-(methylthio)pyrimidine-5-carboxylate. Following Lipinski's Rule of Five, Ethyl 4-(benzylamino)-2-(methylthio)pyrimidine-5-carboxylate 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 Ethyl 4-(benzylamino)-2-(methylthio)pyrimidine-5-carboxylate?
The CAS number of Ethyl 4-(benzylamino)-2-(methylthio)pyrimidine-5-carboxylate is 100973-67-9.
What is the molecular formula of Ethyl 4-(benzylamino)-2-(methylthio)pyrimidine-5-carboxylate?
The molecular formula of Ethyl 4-(benzylamino)-2-(methylthio)pyrimidine-5-carboxylate is C15H17N3O2S.
What is the molecular weight of Ethyl 4-(benzylamino)-2-(methylthio)pyrimidine-5-carboxylate?
The molecular weight of Ethyl 4-(benzylamino)-2-(methylthio)pyrimidine-5-carboxylate is 303.10 g/mol.
Where can I buy Ethyl 4-(benzylamino)-2-(methylthio)pyrimidine-5-carboxylate?
You can request a quote for Ethyl 4-(benzylamino)-2-(methylthio)pyrimidine-5-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 4-(benzylamino)-2-(methylthio)pyrimidine-5-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 4-(benzylamino)-2-(methylthio)pyrimidine-5-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.