2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase ID: 309165
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: c12c(=O)[nH]c(nc1CCNCC2)C
• Canonical SMILES: Cc1nc2CCNCCc2c(=O)[nH]1
• InChI: InChI=1S/C9H13N3O/c1-6-11-8-3-5-10-4-2-7(8)9(13)12-6/h10H,2-5H2,1H3,(H,11,12,13)
• InChIKey: DJXOCPHFYNUINN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC Traditional name: 2-methyl-3H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• Synonyms: 2-methyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

Database IDs

• CAS Number: 391953-90-5
• MDL Number: MFCD20502796

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.227403
• LogD (pH = 7.4): -3.1858757
• Log P: -1.9283364
• Molar Refractivity: 50.6355 cm^3
• Polarizability: 19.076317 Å^3
• Polar Surface Area: 53.49 Å^2