(E)-methyl 3-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate
TL;DR: (E)-methyl 3-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate (CAS 714239-64-2) is a chemical compound with molecular formula C21H23N3O4S and molecular weight 413.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoate
Also Known As: (E)-methyl 3-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate, methyl 3-[[(E)-[1-[2-(cyclohexen-1-yl)ethyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]amino]benzoate, methyl 3-[[1-[2-(cyclohexen-1-yl)ethyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methylamino]benzoate, methyl 3-{[(E)-{1-[2-(cyclohex-1-en-1-yl)ethyl]-4,6-dioxo-2-sulfanyl-1,6-dihydropyrimidin-5(4H)-ylidene}methyl]amino}benzoate
| Molecular Formula | C21H23N3O4S |
|---|---|
| Molecular Weight | 413.14 g/mol |
| LogP | 4.03919 |
| Topological Polar Surface Area | 96.68 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 413.14093 |
| Heavy Atoms | 29 |
| Complexity | 1082.0643 |
Chemical Identifiers
| CAS Number | 714239-64-2 |
|---|---|
| SMILES | COC(=O)C1=CC(=CC=C1)N=CC2=C(N(C(=S)NC2=O)CCC3=CCCCC3)O |
Product Overview
(E)-methyl 3-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate (CAS 714239-64-2), with molecular formula C21H23N3O4S and molecular weight 413.14 g/mol. IUPAC: methyl 3-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoate.
Chemical Property Profile of (E)-methyl 3-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate
Property Insights of (E)-methyl 3-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate
The XLogP value of 4.03919 indicates that (E)-methyl 3-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-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)-methyl 3-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate. Following Lipinski's Rule of Five, (E)-methyl 3-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-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)-methyl 3-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate?
The CAS number of (E)-methyl 3-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate is 714239-64-2.
What is the molecular formula of (E)-methyl 3-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate?
The molecular formula of (E)-methyl 3-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate is C21H23N3O4S.
What is the molecular weight of (E)-methyl 3-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate?
The molecular weight of (E)-methyl 3-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate is 413.14 g/mol.
Where can I buy (E)-methyl 3-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate?
You can request a quote for (E)-methyl 3-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-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)-methyl 3-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate?
Yes, KEHONG BIO provides custom synthesis services for (E)-methyl 3-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-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.