3-[(1E,7E)-8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid

• ChemBase ID: 5396
• Molecular Formular: C15H14N4O6
• Molecular Mass: 346.29486
• Monoisotopic Mass: 346.09133419
• SMILES: OC(=O)c1cccc(c1)/C=N/OCCO/N=C/c1[nH]c(=O)[nH]c(=O)c1
• Canonical SMILES: O=c1cc(/C=N/OCCO/N=C/c2cccc(c2)C(=O)O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C15H14N4O6/c20-13-7-12(18-15(23)19-13)9-17-25-5-4-24-16-8-10-2-1-3-11(6-10)14(21)22/h1-3,6-9H,4-5H2,(H,21,22)(H2,18,19,20,23)/b16-8+,17-9+
• InChIKey: TUYDQQMKXSQIQG-GONBZBRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1E,7E)-8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid
• IUPAC Traditional name: 3-[(1E,7E)-8-(2,6-dioxo-1,3-dihydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid
• Synonyms: 3-[(1E,7E)-8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid

Database IDs

• PubChem SID: 99444231; 160968825
• PubChem CID: 25210531

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.013039
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.9861508
• LogD (pH = 7.4): -2.622254
• Log P: 0.19494672
• Molar Refractivity: 86.8864 cm^3
• Polarizability: 31.861841 Å^3
• Polar Surface Area: 138.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.88
• LOG S: -3.52
• Solubility (Water): 1.04e-01 g/l

DETAILS

DrugBank - DB07760

Drug information: experimental