methyl 4-(((4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate
TL;DR: methyl 4-(((4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate (CAS 351165-35-0) is a chemical compound with molecular formula C13H11N3O4S and molecular weight 305.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]benzoate
Also Known As: methyl 4-(((4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate, methyl 4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methylamino]benzoate, methyl 4-{[(4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)methyl]amino}benzoate, methyl 4-{[(4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]amino}benzoate, methyl 4-{[(E)-(4,6-dioxo-2-sulfanyl-1,6-dihydropyrimidin-5(4H)-ylidene)methyl]amino}benzoate
| Molecular Formula | C13H11N3O4S |
|---|---|
| Molecular Weight | 305.05 g/mol |
| LogP | 1.67529 |
| Topological Polar Surface Area | 107.54 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 305.04703 |
| Heavy Atoms | 21 |
| Complexity | 805.4015 |
Chemical Identifiers
| CAS Number | 351165-35-0 |
|---|---|
| SMILES | COC(=O)C1=CC=C(C=C1)N=CC2=C(NC(=S)NC2=O)O |
Product Overview
methyl 4-(((4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate (CAS 351165-35-0), with molecular formula C13H11N3O4S and molecular weight 305.05 g/mol. IUPAC: methyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]benzoate.
Chemical Property Profile of methyl 4-(((4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate
Property Insights of methyl 4-(((4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate
The XLogP value of 1.67529 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl 4-(((4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate. The TPSA of 107.54 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 4-(((4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate. Following Lipinski's Rule of Five, methyl 4-(((4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate has 3 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 methyl 4-(((4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate?
The CAS number of methyl 4-(((4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate is 351165-35-0.
What is the molecular formula of methyl 4-(((4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate?
The molecular formula of methyl 4-(((4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate is C13H11N3O4S.
What is the molecular weight of methyl 4-(((4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate?
The molecular weight of methyl 4-(((4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate is 305.05 g/mol.
Where can I buy methyl 4-(((4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate?
You can request a quote for methyl 4-(((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 methyl 4-(((4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 4-(((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.