(E)-ethyl 4-(((1-(sec-butyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate
TL;DR: (E)-ethyl 4-(((1-(sec-butyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate (CAS 575467-79-7) is a chemical compound with molecular formula C18H21N3O4S and molecular weight 375.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate
Also Known As: (E)-ethyl 4-(((1-(sec-butyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate, ethyl 4-({(E)-[1-(butan-2-yl)-4,6-dioxo-2-sulfanyl-1,6-dihydropyrimidin-5(4H)-ylidene]methyl}amino)benzoate, ethyl 4-[(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methylamino]benzoate
| Molecular Formula | C18H21N3O4S |
|---|---|
| Molecular Weight | 375.13 g/mol |
| LogP | 3.50979 |
| Topological Polar Surface Area | 96.68 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 375.12527 |
| Heavy Atoms | 26 |
| Complexity | 928.93286 |
Chemical Identifiers
| CAS Number | 575467-79-7 |
|---|---|
| SMILES | CCC(C)N1C(=C(C(=O)NC1=S)C=NC2=CC=C(C=C2)C(=O)OCC)O |
Product Overview
(E)-ethyl 4-(((1-(sec-butyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate (CAS 575467-79-7), with molecular formula C18H21N3O4S and molecular weight 375.13 g/mol. IUPAC: ethyl 4-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate.
Chemical Property Profile of (E)-ethyl 4-(((1-(sec-butyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate
Property Insights of (E)-ethyl 4-(((1-(sec-butyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate
The XLogP value of 3.50979 indicates that (E)-ethyl 4-(((1-(sec-butyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 96.68 Ų falls within the moderate polarity range, balancing permeability and solubility for (E)-ethyl 4-(((1-(sec-butyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate. Following Lipinski's Rule of Five, (E)-ethyl 4-(((1-(sec-butyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate has 2 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 (E)-ethyl 4-(((1-(sec-butyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate?
The CAS number of (E)-ethyl 4-(((1-(sec-butyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate is 575467-79-7.
What is the molecular formula of (E)-ethyl 4-(((1-(sec-butyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate?
The molecular formula of (E)-ethyl 4-(((1-(sec-butyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate is C18H21N3O4S.
What is the molecular weight of (E)-ethyl 4-(((1-(sec-butyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate?
The molecular weight of (E)-ethyl 4-(((1-(sec-butyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate is 375.13 g/mol.
Where can I buy (E)-ethyl 4-(((1-(sec-butyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate?
You can request a quote for (E)-ethyl 4-(((1-(sec-butyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (E)-ethyl 4-(((1-(sec-butyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate?
Yes, KEHONG BIO provides custom synthesis services for (E)-ethyl 4-(((1-(sec-butyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.