2-(pyridin-4-yl)-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase ID: 30053
• Molecular Formular: C13H11N3O
• Molecular Mass: 225.24594
• Monoisotopic Mass: 225.09021199
• SMILES: N1C(=O)c2c(NC1c1ccncc1)cccc2
• Canonical SMILES: O=C1NC(Nc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C13H11N3O/c17-13-10-3-1-2-4-11(10)15-12(16-13)9-5-7-14-8-6-9/h1-8,12,15H,(H,16,17)
• InChIKey: WHSLICPSSNGCOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)-1,2,3,4-tetrahydroquinazolin-4-one
• IUPAC Traditional name: 2-(pyridin-4-yl)-2,3-dihydro-1H-quinazolin-4-one
• Synonyms: 2-Pyridin-4-yl-2,3-dihydro-1H-quinazolin-4-one; 2-(pyridin-4-yl)-2,3-dihydroquinazolin-4(1H)-one

Database IDs

• MDL Number: MFCD01147550
• PubChem SID: 160993360
• PubChem CID: 649783

CALCULATED PROPERTIES

• Acid pKa: 12.604068
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7301105
• LogD (pH = 7.4): 1.8300121
• Log P: 1.8314941
• Molar Refractivity: 65.4512 cm^3
• Polarizability: 24.100235 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false