3-(6,7-dimethoxy-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)propanoic acid

• ChemBase ID: 219799
• Molecular Formular: C13H14N2O6
• Molecular Mass: 294.26006
• Monoisotopic Mass: 294.08518618
• SMILES: n1(c(=O)c2c([nH]c1=O)cc(c(c2)OC)OC)CCC(=O)O
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c(=O)n(c2=O)CCC(=O)O
• InChI: InChI=1S/C13H14N2O6/c1-20-9-5-7-8(6-10(9)21-2)14-13(19)15(12(7)18)4-3-11(16)17/h5-6H,3-4H2,1-2H3,(H,14,19)(H,16,17)
• InChIKey: OSWXZBUKZRJEIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6,7-dimethoxy-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)propanoic acid
• IUPAC Traditional name: 3-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)propanoic acid

Database IDs

• PubChem SID: 164275709
• PubChem CID: 17571686

CALCULATED PROPERTIES

• Acid pKa: 3.1514032
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3025305
• LogD (pH = 7.4): -2.4333663
• Log P: 1.0202771
• Molar Refractivity: 72.3832 cm^3
• Polarizability: 26.75668 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds