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

• ChemBase ID: 185637
• Molecular Formular: C14H13N5O3
• Molecular Mass: 299.28472
• Monoisotopic Mass: 299.1018393
• SMILES: C1(=NC(C(=O)N1)CC(=O)O)Nc1nc(c2c(n1)cccc2)C
• Canonical SMILES: OC(=O)CC1N=C(NC1=O)Nc1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C14H13N5O3/c1-7-8-4-2-3-5-9(8)16-13(15-7)19-14-17-10(6-11(20)21)12(22)18-14/h2-5,10H,6H2,1H3,(H,20,21)(H2,15,16,17,18,19,22)
• InChIKey: KJXPSUWAMHYONM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241547
• PubChem CID: 3779718

CALCULATED PROPERTIES

• Acid pKa: 3.5874205
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.9398615
• LogD (pH = 7.4): -2.3633802
• Log P: 0.8033501
• Molar Refractivity: 77.3676 cm^3
• Polarizability: 29.913559 Å^3
• Polar Surface Area: 116.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds