2-[(4,6-dimethylquinazolin-2-yl)amino]-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 182502
• Molecular Formular: C13H13N5O
• Molecular Mass: 255.27522
• Monoisotopic Mass: 255.11201006
• SMILES: C1(=NCC(=O)N1)Nc1nc(c2c(n1)ccc(c2)C)C
• Canonical SMILES: O=C1CN=C(N1)Nc1nc(C)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C13H13N5O/c1-7-3-4-10-9(5-7)8(2)15-13(16-10)18-12-14-6-11(19)17-12/h3-5H,6H2,1-2H3,(H2,14,15,16,17,18,19)
• InChIKey: WJKHJAROTSVCPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,6-dimethylquinazolin-2-yl)amino]-4,5-dihydro-1H-imidazol-5-one
• IUPAC Traditional name: 2-[(4,6-dimethylquinazolin-2-yl)amino]-3,5-dihydroimidazol-4-one

Database IDs

• PubChem SID: 164238412
• PubChem CID: 3783097

CALCULATED PROPERTIES

• Acid pKa: 12.886428
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5786964
• LogD (pH = 7.4): 1.5790738
• Log P: 1.5790799
• Molar Refractivity: 71.8795 cm^3
• Polarizability: 27.439445 Å^3
• Polar Surface Area: 79.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds