4,6-dimethyl-2-(piperazin-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 54093
• Molecular Formular: C12H16N4
• Molecular Mass: 216.28224
• Monoisotopic Mass: 216.13749653
• SMILES: c1c(nc(c(c1C)C#N)N1CCNCC1)C
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCNCC1)C
• InChI: InChI=1S/C12H16N4/c1-9-7-10(2)15-12(11(9)8-13)16-5-3-14-4-6-16/h7,14H,3-6H2,1-2H3
• InChIKey: KDHXNTJQIFXWND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-(piperazin-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 4,6-dimethyl-2-(piperazin-1-yl)pyridine-3-carbonitrile
• Synonyms: 4,6-Dimethyl-2-pipeazin-1-ylnicotinonitrile

Database IDs

• MDL Number: MFCD09042057
• PubChem SID: 162058856
• PubChem CID: 16768436

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5159113
• LogD (pH = 7.4): 0.07293229
• Log P: 1.4230342
• Molar Refractivity: 64.7529 cm^3
• Polarizability: 24.093391 Å^3
• Polar Surface Area: 51.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%