2-{2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-5-oxo-4,5-dihydro-1H-imidazol-4-yl}acetic acid

• ChemBase ID: 185908
• Molecular Formular: C16H17N5O4
• Molecular Mass: 343.33728
• Monoisotopic Mass: 343.12805405
• SMILES: C1(=NC(C(=O)N1)CC(=O)O)Nc1nc(c2c(n1)ccc(c2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)NC1=NC(C(=O)N1)CC(=O)O
• InChI: InChI=1S/C16H17N5O4/c1-3-25-9-4-5-11-10(6-9)8(2)17-15(18-11)21-16-19-12(7-13(22)23)14(24)20-16/h4-6,12H,3,7H2,1-2H3,(H,22,23)(H2,17,18,19,20,21,24)
• InChIKey: VFLMJLOFJMWPKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-5-oxo-4,5-dihydro-1H-imidazol-4-yl}acetic acid
• IUPAC Traditional name: {2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-5-oxo-1,4-dihydroimidazol-4-yl}acetic acid

Database IDs

• PubChem SID: 164241818
• PubChem CID: 2873762

CALCULATED PROPERTIES

• Acid pKa: 3.5892124
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.74165463
• LogD (pH = 7.4): -2.1645505
• Log P: 0.9948254
• Molar Refractivity: 88.5794 cm^3
• Polarizability: 34.287045 Å^3
• Polar Surface Area: 125.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds