2-methylpyrimidine-4-carbonitrile

• ChemBase ID: 242468
• Molecular Formular: C6H5N3
• Molecular Mass: 119.124
• Monoisotopic Mass: 119.04834718
• SMILES: n1c(nccc1C#N)C
• Canonical SMILES: N#Cc1ccnc(n1)C
• InChI: InChI=1S/C6H5N3/c1-5-8-3-2-6(4-7)9-5/h2-3H,1H3
• InChIKey: MYCDLLAVPSEMGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpyrimidine-4-carbonitrile
• IUPAC Traditional name: 2-methylpyrimidine-4-carbonitrile
• Synonyms: 2-methylpyrimidine-4-carbonitrile

Database IDs

• MDL Number: MFCD18377679
• PubChem SID: 164298378
• PubChem CID: 12368543

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.79544896
• LogD (pH = 7.4): 0.795449
• Log P: 0.795449
• Molar Refractivity: 32.6963 cm^3
• Polarizability: 12.148152 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.091

Product Information

• Purity: 95%