4,6-dimethyl-2-(methylamino)pyridine-3-carboxamide

• ChemBase ID: 88247
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: n1c(c(c(cc1C)C)C(=O)N)NC
• Canonical SMILES: CNc1nc(C)cc(c1C(=O)N)C
• InChI: InChI=1S/C9H13N3O/c1-5-4-6(2)12-9(11-3)7(5)8(10)13/h4H,1-3H3,(H2,10,13)(H,11,12)
• InChIKey: ZNULAOHEBDLQBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-(methylamino)pyridine-3-carboxamide
• IUPAC Traditional name: 4,6-dimethyl-2-(methylamino)pyridine-3-carboxamide
• Synonyms: 2-Methylamine-4,6-dimethylnicotinamide

Database IDs

• MDL Number: MFCD04038967
• PubChem SID: 162075232
• PubChem CID: 11805325

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 14.430925
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5225157
• LogD (pH = 7.4): 0.77413696
• Log P: 0.9682409
• Molar Refractivity: 53.1195 cm^3
• Polarizability: 18.786196 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 154-156°C

Safety Information

• Storage Warning: Irritant