1-methyl-5-[(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)amino]-1,2-dihydropyridin-2-one

• ChemBase ID: 264946
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n1(c(=O)ccc(c1)Nc1cn(c(=O)cc1)C)C
• Canonical SMILES: Cn1cc(ccc1=O)Nc1ccc(=O)n(c1)C
• InChI: InChI=1S/C12H13N3O2/c1-14-7-9(3-5-11(14)16)13-10-4-6-12(17)15(2)8-10/h3-8,13H,1-2H3
• InChIKey: WIBNMZXDRICYLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-[(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)amino]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-methyl-5-[(1-methyl-6-oxopyridin-3-yl)amino]pyridin-2-one
• Synonyms: 1-methyl-5-[(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)amino]-1,2-dihydropyridin-2-one

Database IDs

• MDL Number: MFCD14705680
• PubChem SID: 164320856
• PubChem CID: 47002330

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5425858
• LogD (pH = 7.4): -0.53339225
• Log P: -0.53327376
• Molar Refractivity: 67.8394 cm^3
• Polarizability: 23.976057 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 - 272°C
• Hydrophobicity(logP): -0.107

Product Information

• Purity: 95%