2-[(2,4-dimethoxyphenyl)amino]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 57846
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: c1c(nc(c(c1C)C#N)Nc1c(cc(cc1)OC)OC)C
• Canonical SMILES: COc1ccc(c(c1)OC)Nc1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C16H17N3O2/c1-10-7-11(2)18-16(13(10)9-17)19-14-6-5-12(20-3)8-15(14)21-4/h5-8H,1-4H3,(H,18,19)
• InChIKey: MQQUOOAEXNYECQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dimethoxyphenyl)amino]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-[(2,4-dimethoxyphenyl)amino]-4,6-dimethylpyridine-3-carbonitrile
• Synonyms: 2-[(2,4-Dimethoxyphenyl)amino]-4,6-dimethylnicotinonitrile

Database IDs

• MDL Number: MFCD03996090
• PubChem SID: 162062609
• PubChem CID: 892596

CALCULATED PROPERTIES

• Acid pKa: 14.314852
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9717073
• LogD (pH = 7.4): 2.9754539
• Log P: 2.975502
• Molar Refractivity: 80.9815 cm^3
• Polarizability: 30.557844 Å^3
• Polar Surface Area: 67.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false