methyl 3-(3-((1,3-dimethyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
TL;DR: methyl 3-(3-((1,3-dimethyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-2,5-dimethyl-1H-pyrrol-1-yl)benzoate (CAS 585556-70-3) is a chemical compound with molecular formula C21H21N3O4S and molecular weight 411.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
Also Known As: methyl 3-(3-((1,3-dimethyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-2,5-dimethyl-1H-pyrrol-1-yl)benzoate, methyl 3-[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate, methyl 3-{3-[(1,3-dimethyl-4,6-dioxo-2-thioxo(1,3-dihydropyrimidin-5-ylidene)) methyl]-2,5-dimethylpyrrolyl}benzoate, methyl 3-{3-[(1,3-dimethyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoate
| Molecular Formula | C21H21N3O4S |
|---|---|
| Molecular Weight | 411.13 g/mol |
| LogP | 2.47944 |
| Topological Polar Surface Area | 71.85 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 411.12527 |
| Heavy Atoms | 29 |
| Complexity | 1057.5906 |
Chemical Identifiers
| CAS Number | 585556-70-3 |
|---|---|
| SMILES | CC1=CC(=C(N1C2=CC=CC(=C2)C(=O)OC)C)C=C3C(=O)N(C(=S)N(C3=O)C)C |
Product Overview
methyl 3-(3-((1,3-dimethyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-2,5-dimethyl-1H-pyrrol-1-yl)benzoate (CAS 585556-70-3), with molecular formula C21H21N3O4S and molecular weight 411.13 g/mol. IUPAC: methyl 3-[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate.
Chemical Property Profile of methyl 3-(3-((1,3-dimethyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
Property Insights of methyl 3-(3-((1,3-dimethyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
The XLogP value of 2.47944 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl 3-(3-((1,3-dimethyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-2,5-dimethyl-1H-pyrrol-1-yl)benzoate. The TPSA of 71.85 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 3-(3-((1,3-dimethyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-2,5-dimethyl-1H-pyrrol-1-yl)benzoate. Following Lipinski's Rule of Five, methyl 3-(3-((1,3-dimethyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-2,5-dimethyl-1H-pyrrol-1-yl)benzoate has 0 hydrogen bond donor(s) and 5 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 3-(3-((1,3-dimethyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-2,5-dimethyl-1H-pyrrol-1-yl)benzoate?
The CAS number of methyl 3-(3-((1,3-dimethyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-2,5-dimethyl-1H-pyrrol-1-yl)benzoate is 585556-70-3.
What is the molecular formula of methyl 3-(3-((1,3-dimethyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-2,5-dimethyl-1H-pyrrol-1-yl)benzoate?
The molecular formula of methyl 3-(3-((1,3-dimethyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-2,5-dimethyl-1H-pyrrol-1-yl)benzoate is C21H21N3O4S.
What is the molecular weight of methyl 3-(3-((1,3-dimethyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-2,5-dimethyl-1H-pyrrol-1-yl)benzoate?
The molecular weight of methyl 3-(3-((1,3-dimethyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-2,5-dimethyl-1H-pyrrol-1-yl)benzoate is 411.13 g/mol.
Where can I buy methyl 3-(3-((1,3-dimethyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-2,5-dimethyl-1H-pyrrol-1-yl)benzoate?
You can request a quote for methyl 3-(3-((1,3-dimethyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-2,5-dimethyl-1H-pyrrol-1-yl)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 3-(3-((1,3-dimethyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-2,5-dimethyl-1H-pyrrol-1-yl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 3-(3-((1,3-dimethyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-2,5-dimethyl-1H-pyrrol-1-yl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.