3-amino-2-benzyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 81581
• Molecular Formular: C15H13N3O
• Molecular Mass: 251.28322
• Monoisotopic Mass: 251.10586205
• SMILES: n1(c(nc2c(cccc2)c1=O)Cc1ccccc1)N
• Canonical SMILES: O=c1n(N)c(Cc2ccccc2)nc2c1cccc2
• InChI: InChI=1S/C15H13N3O/c16-18-14(10-11-6-2-1-3-7-11)17-13-9-5-4-8-12(13)15(18)19/h1-9H,10,16H2
• InChIKey: LBRIVXDQCGLBBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-benzyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-amino-2-benzylquinazolin-4-one
• Synonyms: 3-amino-2-benzyl-3,4-dihydroquinazolin-4-one

Database IDs

• MDL Number: MFCD00105525
• PubChem SID: 162068700
• PubChem CID: 561230

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.31056
• LogD (pH = 7.4): 2.3112953
• Log P: 2.3113046
• Molar Refractivity: 76.5959 cm^3
• Polarizability: 27.839924 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true