2-{[(propan-2-yl)amino]methyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 256473
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNC(C)C
• Canonical SMILES: CC(NCc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C12H15N3O/c1-8(2)13-7-11-14-10-6-4-3-5-9(10)12(16)15-11/h3-6,8,13H,7H2,1-2H3,(H,14,15,16)
• InChIKey: DZANRMGVFWERGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(propan-2-yl)amino]methyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-[(isopropylamino)methyl]-3H-quinazolin-4-one
• Synonyms: 2-[(isopropylamino)methyl]quinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD06342807
• PubChem SID: 164312383
• PubChem CID: 2081065

CALCULATED PROPERTIES

• Acid pKa: 9.706045
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3045912
• LogD (pH = 7.4): 0.41214597
• Log P: 0.9199623
• Molar Refractivity: 64.6916 cm^3
• Polarizability: 23.869917 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 0.511

Product Information

• Purity: 95%