3-(2-aminoethyl)-2-phenyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 28432
• Molecular Formular: C16H15N3O
• Molecular Mass: 265.3098
• Monoisotopic Mass: 265.12151212
• SMILES: n1(c(nc2c(c1=O)cccc2)c1ccccc1)CCN
• Canonical SMILES: NCCn1c(nc2c(c1=O)cccc2)c1ccccc1
• InChI: InChI=1S/C16H15N3O/c17-10-11-19-15(12-6-2-1-3-7-12)18-14-9-5-4-8-13(14)16(19)20/h1-9H,10-11,17H2
• InChIKey: OUTJVLKVOHOPPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-2-phenyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(2-aminoethyl)-2-phenylquinazolin-4-one
• Synonyms: 3-(2-Aminoethyl)-2-phenylquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD09037244
• PubChem SID: 160991739
• PubChem CID: 337257

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8502572
• LogD (pH = 7.4): 0.467728
• Log P: 2.0543072
• Molar Refractivity: 80.9069 cm^3
• Polarizability: 29.772903 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false