2-[(methylamino)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 122336
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNC
• Canonical SMILES: CNCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C10H11N3O/c1-11-6-9-12-8-5-3-2-4-7(8)10(14)13-9/h2-5,11H,6H2,1H3,(H,12,13,14)
• InChIKey: DMJLEOHAYHKRRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(methylamino)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-[(methylamino)methyl]-3H-quinazolin-4-one
• Synonyms: 2-((methylamino)methyl)quinazolin-4(3H)-one; 2-[(methylamino)methyl]-4(3H)-quinazolinone

Database IDs

• CAS Number: 143993-12-8
• MDL Number: MFCD20502499
• PubChem SID: 162216689
• PubChem CID: 2393675

CALCULATED PROPERTIES

• Log P: 0.16549432
• Molar Refractivity: 55.5242 cm^3
• Polarizability: 20.18924 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.6922
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9277909
• LogD (pH = 7.4): -0.23660257