1-methyl-2-[(4-methylquinazolin-2-yl)amino]-1,4-dihydroquinazolin-4-one

• ChemBase ID: 203800
• Molecular Formular: C18H15N5O
• Molecular Mass: 317.3446
• Monoisotopic Mass: 317.12766013
• SMILES: c1(nc(=O)c2c(n1C)cccc2)Nc1nc(c2c(n1)cccc2)C
• Canonical SMILES: Cn1c(Nc2nc(C)c3c(n2)cccc3)nc(=O)c2c1cccc2
• InChI: InChI=1S/C18H15N5O/c1-11-12-7-3-5-9-14(12)20-17(19-11)22-18-21-16(24)13-8-4-6-10-15(13)23(18)2/h3-10H,1-2H3,(H,19,20,21,22,24)
• InChIKey: BRQNAUKMQQVIGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-[(4-methylquinazolin-2-yl)amino]-1,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 1-methyl-2-[(4-methylquinazolin-2-yl)amino]quinazolin-4-one

Database IDs

• PubChem SID: 164259710
• PubChem CID: 845366

CALCULATED PROPERTIES

• Acid pKa: 12.182763
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8306694
• LogD (pH = 7.4): 2.832295
• Log P: 2.8323226
• Molar Refractivity: 93.6031 cm^3
• Polarizability: 35.249584 Å^3
• Polar Surface Area: 70.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds