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

• ChemBase ID: 12677
• Molecular Formular: C15H15N5O3
• Molecular Mass: 313.3113
• Monoisotopic Mass: 313.11748937
• SMILES: c1cc2c(cc1C)c(nc(n2)NC1=NC(C(=O)N1)CC(=O)O)C
• Canonical SMILES: OC(=O)CC1N=C(NC1=O)Nc1nc(C)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C15H15N5O3/c1-7-3-4-10-9(5-7)8(2)16-14(17-10)20-15-18-11(6-12(21)22)13(23)19-15/h3-5,11H,6H2,1-2H3,(H,21,22)(H2,16,17,18,19,20,23)
• InChIKey: OHBOLJGIJSNQJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4,6-dimethylquinazolin-2-yl)amino]-5-oxo-4,5-dihydro-1H-imidazol-4-yl}acetic acid
• IUPAC Traditional name: {2-[(4,6-dimethylquinazolin-2-yl)amino]-5-oxo-1,4-dihydroimidazol-4-yl}acetic acid
• Synonyms: [2-(4,6-Dimethyl-quinazolin-2-ylamino)-5-oxo-4,5-dihydro-1H-imidazol-4-yl]-acetic acid

Database IDs

• CAS Number: 345951-23-7
• MDL Number: MFCD01796374
• PubChem SID: 160975984
• PubChem CID: 2873776

CALCULATED PROPERTIES

• Acid pKa: 3.6080327
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.41232225
• LogD (pH = 7.4): -1.8450527
• Log P: 1.2994783
• Molar Refractivity: 82.4088 cm^3
• Polarizability: 31.67066 Å^3
• Polar Surface Area: 116.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds