Benzoic acid, 2-((1,2,3,4,5,8-hexahydro-1,3-dimethyl-6-nitro-2,4,5-trioxopyrido(2,3-d)pyrimidin-7-yl)amino)-, methyl ester
TL;DR: Benzoic acid, 2-((1,2,3,4,5,8-hexahydro-1,3-dimethyl-6-nitro-2,4,5-trioxopyrido(2,3-d)pyrimidin-7-yl)amino)-, methyl ester (CAS 141985-44-6) is a chemical compound with molecular formula C17H15N5O7 and molecular weight 401.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[(1,3-dimethyl-6-nitro-2,4,5-trioxo-8H-pyrido[2,3-d]pyrimidin-7-yl)amino]benzoate
Also Known As: Benzoic acid, 2-((1,2,3,4,5,8-hexahydro-1,3-dimethyl-6-nitro-2,4,5-trioxopyrido(2,3-d)pyrimidin-7-yl)amino)-, methyl ester, 2-[[[1,2,3,4,5,8-Hexahydro-1,3-dimethyl-2,4,5-trioxo-6-nitropyrido[2,3-d]pyrimidin]-7-yl]amino]benzoic acid methyl ester, methyl 2-({1,3-dimethyl-6-nitro-2,4,5-trioxo-1H,2H,3H,4H,5H,8H-pyrido[2,3-d]pyrimidin-7-yl}amino)benzoate, Methyl 2-[(1,3-dimethyl-6-nitro-2,4,5-trioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidin-7-yl)amino]benzoate, methyl 2-[(1,3-dimethyl-6-nitro-2,4,5-trioxo-8H-pyrido[2,3-d]pyrimidin-7-yl)amino]benzoate
| Molecular Formula | C17H15N5O7 |
|---|---|
| Molecular Weight | 401.10 g/mol |
| LogP | 0.3639 |
| Topological Polar Surface Area | 158.33 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 4 |
| Exact Mass | 401.09714 |
| Heavy Atoms | 29 |
| Complexity | 1349.2498 |
Chemical Identifiers
| CAS Number | 141985-44-6 |
|---|---|
| SMILES | CN1C2=C(C(=O)C(=C(N2)NC3=CC=CC=C3C(=O)OC)[N+](=O)[O-])C(=O)N(C1=O)C |
Product Overview
Benzoic acid, 2-((1,2,3,4,5,8-hexahydro-1,3-dimethyl-6-nitro-2,4,5-trioxopyrido(2,3-d)pyrimidin-7-yl)amino)-, methyl ester (CAS 141985-44-6), with molecular formula C17H15N5O7 and molecular weight 401.10 g/mol. IUPAC: methyl 2-[(1,3-dimethyl-6-nitro-2,4,5-trioxo-8H-pyrido[2,3-d]pyrimidin-7-yl)amino]benzoate.
Chemical Property Profile of Benzoic acid, 2-((1,2,3,4,5,8-hexahydro-1,3-dimethyl-6-nitro-2,4,5-trioxopyrido(2,3-d)pyrimidin-7-yl)amino)-, methyl ester
Property Insights of Benzoic acid, 2-((1,2,3,4,5,8-hexahydro-1,3-dimethyl-6-nitro-2,4,5-trioxopyrido(2,3-d)pyrimidin-7-yl)amino)-, methyl ester
The XLogP value of 0.3639 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzoic acid, 2-((1,2,3,4,5,8-hexahydro-1,3-dimethyl-6-nitro-2,4,5-trioxopyrido(2,3-d)pyrimidin-7-yl)amino)-, methyl ester. The TPSA of 158.33 Ų indicates high polarity, suggesting Benzoic acid, 2-((1,2,3,4,5,8-hexahydro-1,3-dimethyl-6-nitro-2,4,5-trioxopyrido(2,3-d)pyrimidin-7-yl)amino)-, methyl ester may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Benzoic acid, 2-((1,2,3,4,5,8-hexahydro-1,3-dimethyl-6-nitro-2,4,5-trioxopyrido(2,3-d)pyrimidin-7-yl)amino)-, methyl ester 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 Benzoic acid, 2-((1,2,3,4,5,8-hexahydro-1,3-dimethyl-6-nitro-2,4,5-trioxopyrido(2,3-d)pyrimidin-7-yl)amino)-, methyl ester?
The CAS number of Benzoic acid, 2-((1,2,3,4,5,8-hexahydro-1,3-dimethyl-6-nitro-2,4,5-trioxopyrido(2,3-d)pyrimidin-7-yl)amino)-, methyl ester is 141985-44-6.
What is the molecular formula of Benzoic acid, 2-((1,2,3,4,5,8-hexahydro-1,3-dimethyl-6-nitro-2,4,5-trioxopyrido(2,3-d)pyrimidin-7-yl)amino)-, methyl ester?
The molecular formula of Benzoic acid, 2-((1,2,3,4,5,8-hexahydro-1,3-dimethyl-6-nitro-2,4,5-trioxopyrido(2,3-d)pyrimidin-7-yl)amino)-, methyl ester is C17H15N5O7.
What is the molecular weight of Benzoic acid, 2-((1,2,3,4,5,8-hexahydro-1,3-dimethyl-6-nitro-2,4,5-trioxopyrido(2,3-d)pyrimidin-7-yl)amino)-, methyl ester?
The molecular weight of Benzoic acid, 2-((1,2,3,4,5,8-hexahydro-1,3-dimethyl-6-nitro-2,4,5-trioxopyrido(2,3-d)pyrimidin-7-yl)amino)-, methyl ester is 401.10 g/mol.
Where can I buy Benzoic acid, 2-((1,2,3,4,5,8-hexahydro-1,3-dimethyl-6-nitro-2,4,5-trioxopyrido(2,3-d)pyrimidin-7-yl)amino)-, methyl ester?
You can request a quote for Benzoic acid, 2-((1,2,3,4,5,8-hexahydro-1,3-dimethyl-6-nitro-2,4,5-trioxopyrido(2,3-d)pyrimidin-7-yl)amino)-, methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoic acid, 2-((1,2,3,4,5,8-hexahydro-1,3-dimethyl-6-nitro-2,4,5-trioxopyrido(2,3-d)pyrimidin-7-yl)amino)-, methyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, 2-((1,2,3,4,5,8-hexahydro-1,3-dimethyl-6-nitro-2,4,5-trioxopyrido(2,3-d)pyrimidin-7-yl)amino)-, methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.