3-(methylamino)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 81226
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: n1(c(=O)c2c(cccc2)nc1)NC
• Canonical SMILES: CNn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C9H9N3O/c1-10-12-6-11-8-5-3-2-4-7(8)9(12)13/h2-6,10H,1H3
• InChIKey: JKSIQISCRSIACR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylamino)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(methylamino)quinazolin-4-one
• Synonyms: 3-(methylamino)-3,4-dihydroquinazolin-4-one

Database IDs

• CAS Number: 60512-86-9
• MDL Number: MFCD00052610
• PubChem SID: 162068345
• PubChem CID: 2777086

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6464392
• LogD (pH = 7.4): 0.65187246
• Log P: 0.6519422
• Molar Refractivity: 61.711 cm^3
• Polarizability: 18.251429 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true