(E)-methyl 2-(2,5-dimethyl-3-((1-methyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoate
TL;DR: (E)-methyl 2-(2,5-dimethyl-3-((1-methyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoate (CAS 676604-55-0) is a chemical compound with molecular formula C20H19N3O5 and molecular weight 381.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[2,5-dimethyl-3-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoate
Also Known As: (E)-methyl 2-(2,5-dimethyl-3-((1-methyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoate, methyl 2-[2,5-dimethyl-3-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoate, methyl 2-{2,5-dimethyl-3-[(1-methyl-2,4,6-trioxo(1,3-dihydropyrimidin-5-yliden e))methyl]pyrrolyl}benzoate, methyl 2-{2,5-dimethyl-3-[(E)-(1-methyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl]-1H-pyrrol-1-yl}benzoate, methyl 2-{3-[(E)-(4-hydroxy-1-methyl-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoate
| Molecular Formula | C20H19N3O5 |
|---|---|
| Molecular Weight | 381.13 g/mol |
| LogP | 1.97234 |
| Topological Polar Surface Area | 97.71 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 381.13248 |
| Heavy Atoms | 28 |
| Complexity | 1048.1057 |
Chemical Identifiers
| CAS Number | 676604-55-0 |
|---|---|
| SMILES | CC1=CC(=C(N1C2=CC=CC=C2C(=O)OC)C)/C=C/3\C(=O)NC(=O)N(C3=O)C |
Product Overview
(E)-methyl 2-(2,5-dimethyl-3-((1-methyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoate (CAS 676604-55-0), with molecular formula C20H19N3O5 and molecular weight 381.13 g/mol. IUPAC: methyl 2-[2,5-dimethyl-3-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoate.
Chemical Property Profile of (E)-methyl 2-(2,5-dimethyl-3-((1-methyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoate
Property Insights of (E)-methyl 2-(2,5-dimethyl-3-((1-methyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoate
The XLogP value of 1.97234 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (E)-methyl 2-(2,5-dimethyl-3-((1-methyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoate. The TPSA of 97.71 Ų falls within the moderate polarity range, balancing permeability and solubility for (E)-methyl 2-(2,5-dimethyl-3-((1-methyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoate. Following Lipinski's Rule of Five, (E)-methyl 2-(2,5-dimethyl-3-((1-methyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoate has 1 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 (E)-methyl 2-(2,5-dimethyl-3-((1-methyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoate?
The CAS number of (E)-methyl 2-(2,5-dimethyl-3-((1-methyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoate is 676604-55-0.
What is the molecular formula of (E)-methyl 2-(2,5-dimethyl-3-((1-methyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoate?
The molecular formula of (E)-methyl 2-(2,5-dimethyl-3-((1-methyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoate is C20H19N3O5.
What is the molecular weight of (E)-methyl 2-(2,5-dimethyl-3-((1-methyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoate?
The molecular weight of (E)-methyl 2-(2,5-dimethyl-3-((1-methyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoate is 381.13 g/mol.
Where can I buy (E)-methyl 2-(2,5-dimethyl-3-((1-methyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoate?
You can request a quote for (E)-methyl 2-(2,5-dimethyl-3-((1-methyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-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 (E)-methyl 2-(2,5-dimethyl-3-((1-methyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for (E)-methyl 2-(2,5-dimethyl-3-((1-methyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.