![3-(3-{(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid structure](/static/products/4288/428836-07-1.webp)
3-(3-{(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid
TL;DR: 3-(3-{(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid (CAS 428836-07-1) is a chemical compound with molecular formula C26H21N3O7 and molecular weight 487.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[3-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid
Also Known As: 3-(3-{(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid, 3-(3-{[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid, 3-[3-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid, (E)-3-(3-((1-(benzo[d][1,3]dioxol-5-yl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid, 3-[3-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-triketo-hexahydropyrimidin-5-ylidene]methyl]-2,5-dimethyl-pyrrol-1-yl]-2-methyl-benzoic acid
| Molecular Formula | C26H21N3O7 |
|---|---|
| Molecular Weight | 487.14 g/mol |
| LogP | 3.49586 |
| Topological Polar Surface Area | 127.17 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 487.13794 |
| Heavy Atoms | 36 |
| Complexity | 1515.9159 |
Chemical Identifiers
| CAS Number | 428836-07-1 |
|---|---|
| SMILES | CC1=CC(=C(N1C2=CC=CC(=C2C)C(=O)O)C)/C=C/3\C(=O)NC(=O)N(C3=O)C4=CC5=C(C=C4)OCO5 |
Product Overview
3-(3-{(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid (CAS 428836-07-1), with molecular formula C26H21N3O7 and molecular weight 487.14 g/mol. IUPAC: 3-[3-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid.
Chemical Property Profile of 3-(3-{(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid
Property Insights of 3-(3-{(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid
The XLogP value of 3.49586 indicates that 3-(3-{(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 127.17 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(3-{(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid. Following Lipinski's Rule of Five, 3-(3-{(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid 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 3-(3-{(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid?
The CAS number of 3-(3-{(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid is 428836-07-1.
What is the molecular formula of 3-(3-{(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid?
The molecular formula of 3-(3-{(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid is C26H21N3O7.
What is the molecular weight of 3-(3-{(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid?
The molecular weight of 3-(3-{(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid is 487.14 g/mol.
Where can I buy 3-(3-{(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid?
You can request a quote for 3-(3-{(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(3-{(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-(3-{(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.