2-[(E)-2-(pyridin-2-yl)ethenyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 200222
• Molecular Formular: C15H11N3O
• Molecular Mass: 249.26734
• Monoisotopic Mass: 249.09021199
• SMILES: c1(=O)[nH]c(nc2c1cccc2)/C=C/c1ncccc1
• Canonical SMILES: O=c1[nH]c(/C=C/c2ccccn2)nc2c1cccc2
• InChI: InChI=1S/C15H11N3O/c19-15-12-6-1-2-7-13(12)17-14(18-15)9-8-11-5-3-4-10-16-11/h1-10H,(H,17,18,19)/b9-8+
• InChIKey: QDWRWTXJVHLZQC-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-(pyridin-2-yl)ethenyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-[(E)-2-(pyridin-2-yl)ethenyl]-3H-quinazolin-4-one

Database IDs

• PubChem SID: 164256132
• PubChem CID: 5872241

CALCULATED PROPERTIES

• Acid pKa: 9.916813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.139223
• LogD (pH = 7.4): 2.1476176
• Log P: 2.1488612
• Molar Refractivity: 75.2021 cm^3
• Polarizability: 27.19067 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds