![Ethyl 4-({[2-(benzylsulfanyl)-5-chloropyrimidin-4-yl]carbonyl}amino)benzoate structure](/static/products/832/832685-25-3.png)
Ethyl 4-({[2-(benzylsulfanyl)-5-chloropyrimidin-4-yl]carbonyl}amino)benzoate
TL;DR: Ethyl 4-({[2-(benzylsulfanyl)-5-chloropyrimidin-4-yl]carbonyl}amino)benzoate (CAS 832685-25-3) is a chemical compound with molecular formula C21H18ClN3O3S and molecular weight 427.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-[(2-benzylsulfanyl-5-chloropyrimidine-4-carbonyl)amino]benzoate
Also Known As: ethyl 4-(2-(benzylthio)-5-chloropyrimidine-4-carboxamido)benzoate, Ethyl 4-[(2-benzylsulfanyl-5-chloro-pyrimidine-4-carbonyl)amino]benzoate, ethyl 4-[(2-benzylsulfanyl-5-chloropyrimidine-4-carbonyl)amino]benzoate, ethyl 4-({[2-(benzylsulfanyl)-5-chloropyrimidin-4-yl]carbonyl}amino)benzoate
| Molecular Formula | C21H18ClN3O3S |
|---|---|
| Molecular Weight | 427.08 g/mol |
| LogP | 4.8513 |
| Topological Polar Surface Area | 81.18 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 427.07574 |
| Heavy Atoms | 29 |
| Complexity | 997.813 |
Chemical Identifiers
| CAS Number | 832685-25-3 |
|---|---|
| SMILES | CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=NC(=NC=C2Cl)SCC3=CC=CC=C3 |
Product Overview
Ethyl 4-({[2-(benzylsulfanyl)-5-chloropyrimidin-4-yl]carbonyl}amino)benzoate (CAS 832685-25-3), with molecular formula C21H18ClN3O3S and molecular weight 427.08 g/mol. IUPAC: ethyl 4-[(2-benzylsulfanyl-5-chloropyrimidine-4-carbonyl)amino]benzoate.
Chemical Property Profile of Ethyl 4-({[2-(benzylsulfanyl)-5-chloropyrimidin-4-yl]carbonyl}amino)benzoate
Property Insights of Ethyl 4-({[2-(benzylsulfanyl)-5-chloropyrimidin-4-yl]carbonyl}amino)benzoate
The XLogP value of 4.8513 indicates that Ethyl 4-({[2-(benzylsulfanyl)-5-chloropyrimidin-4-yl]carbonyl}amino)benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 81.18 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 4-({[2-(benzylsulfanyl)-5-chloropyrimidin-4-yl]carbonyl}amino)benzoate. Following Lipinski's Rule of Five, Ethyl 4-({[2-(benzylsulfanyl)-5-chloropyrimidin-4-yl]carbonyl}amino)benzoate 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-({[2-(benzylsulfanyl)-5-chloropyrimidin-4-yl]carbonyl}amino)benzoate?
The CAS number of Ethyl 4-({[2-(benzylsulfanyl)-5-chloropyrimidin-4-yl]carbonyl}amino)benzoate is 832685-25-3.
What is the molecular formula of Ethyl 4-({[2-(benzylsulfanyl)-5-chloropyrimidin-4-yl]carbonyl}amino)benzoate?
The molecular formula of Ethyl 4-({[2-(benzylsulfanyl)-5-chloropyrimidin-4-yl]carbonyl}amino)benzoate is C21H18ClN3O3S.
What is the molecular weight of Ethyl 4-({[2-(benzylsulfanyl)-5-chloropyrimidin-4-yl]carbonyl}amino)benzoate?
The molecular weight of Ethyl 4-({[2-(benzylsulfanyl)-5-chloropyrimidin-4-yl]carbonyl}amino)benzoate is 427.08 g/mol.
Where can I buy Ethyl 4-({[2-(benzylsulfanyl)-5-chloropyrimidin-4-yl]carbonyl}amino)benzoate?
You can request a quote for Ethyl 4-({[2-(benzylsulfanyl)-5-chloropyrimidin-4-yl]carbonyl}amino)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 4-({[2-(benzylsulfanyl)-5-chloropyrimidin-4-yl]carbonyl}amino)benzoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 4-({[2-(benzylsulfanyl)-5-chloropyrimidin-4-yl]carbonyl}amino)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.