2-{methyl[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]amino}acetic acid

• ChemBase ID: 121248
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(CC(=O)O)C
• Canonical SMILES: CN(Cc1nc2ccccc2c(=O)[nH]1)CC(=O)O
• InChI: InChI=1S/C12H13N3O3/c1-15(7-11(16)17)6-10-13-9-5-3-2-4-8(9)12(18)14-10/h2-5H,6-7H2,1H3,(H,16,17)(H,13,14,18)
• InChIKey: HHAXZSJCVWZZMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{methyl[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]amino}acetic acid
• IUPAC Traditional name: {methyl[(4-oxo-3H-quinazolin-2-yl)methyl]amino}acetic acid
• Synonyms: 2-(methyl((4-oxo-3,4-dihydroquinazolin-2-yl)methyl)amino)acetic acid

Database IDs

• PubChem SID: 162215601
• PubChem CID: 43386043

CALCULATED PROPERTIES

• Acid pKa: 2.6415374
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9393829
• LogD (pH = 7.4): -3.1897807
• Log P: -1.597689
• Molar Refractivity: 66.9035 cm^3
• Polarizability: 24.438074 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true