(E)-methyl 2-(((1-benzyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)-4,5-dimethoxybenzoate
TL;DR: (E)-methyl 2-(((1-benzyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)-4,5-dimethoxybenzoate (CAS 714922-92-6) is a chemical compound with molecular formula C22H21N3O6S and molecular weight 455.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[(1-benzyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-4,5-dimethoxybenzoate
Also Known As: (E)-methyl 2-(((1-benzyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)-4,5-dimethoxybenzoate, methyl 2-[(1-benzyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methylamino]-4,5-dimethoxybenzoate, methyl 2-[[(E)-(1-benzyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]amino]-4,5-dimethoxybenzoate, methyl 2-{[(E)-(1-benzyl-4,6-dioxo-2-sulfanyl-1,6-dihydropyrimidin-5(4H)-ylidene)methyl]amino}-4,5-dimethoxybenzoate
| Molecular Formula | C22H21N3O6S |
|---|---|
| Molecular Weight | 455.12 g/mol |
| LogP | 3.21419 |
| Topological Polar Surface Area | 115.14 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 455.1151 |
| Heavy Atoms | 32 |
| Complexity | 1281.3042 |
Chemical Identifiers
| CAS Number | 714922-92-6 |
|---|---|
| SMILES | COC1=C(C=C(C(=C1)C(=O)OC)N=CC2=C(N(C(=S)NC2=O)CC3=CC=CC=C3)O)OC |
Product Overview
(E)-methyl 2-(((1-benzyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)-4,5-dimethoxybenzoate (CAS 714922-92-6), with molecular formula C22H21N3O6S and molecular weight 455.12 g/mol. IUPAC: methyl 2-[(1-benzyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-4,5-dimethoxybenzoate.
Chemical Property Profile of (E)-methyl 2-(((1-benzyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)-4,5-dimethoxybenzoate
Property Insights of (E)-methyl 2-(((1-benzyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)-4,5-dimethoxybenzoate
The XLogP value of 3.21419 indicates that (E)-methyl 2-(((1-benzyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)-4,5-dimethoxybenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 115.14 Ų falls within the moderate polarity range, balancing permeability and solubility for (E)-methyl 2-(((1-benzyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)-4,5-dimethoxybenzoate. Following Lipinski's Rule of Five, (E)-methyl 2-(((1-benzyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)-4,5-dimethoxybenzoate has 2 hydrogen bond donor(s) and 8 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)-methyl 2-(((1-benzyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)-4,5-dimethoxybenzoate?
The CAS number of (E)-methyl 2-(((1-benzyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)-4,5-dimethoxybenzoate is 714922-92-6.
What is the molecular formula of (E)-methyl 2-(((1-benzyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)-4,5-dimethoxybenzoate?
The molecular formula of (E)-methyl 2-(((1-benzyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)-4,5-dimethoxybenzoate is C22H21N3O6S.
What is the molecular weight of (E)-methyl 2-(((1-benzyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)-4,5-dimethoxybenzoate?
The molecular weight of (E)-methyl 2-(((1-benzyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)-4,5-dimethoxybenzoate is 455.12 g/mol.
Where can I buy (E)-methyl 2-(((1-benzyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)-4,5-dimethoxybenzoate?
You can request a quote for (E)-methyl 2-(((1-benzyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)-4,5-dimethoxybenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (E)-methyl 2-(((1-benzyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)-4,5-dimethoxybenzoate?
Yes, KEHONG BIO provides custom synthesis services for (E)-methyl 2-(((1-benzyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)-4,5-dimethoxybenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.