5-methylpyrimidine-4-carbonitrile

• ChemBase ID: 235858
• Molecular Formular: C6H5N3
• Molecular Mass: 119.124
• Monoisotopic Mass: 119.04834718
• SMILES: N#Cc1ncncc1C
• Canonical SMILES: N#Cc1ncncc1C
• InChI: InChI=1S/C6H5N3/c1-5-3-8-4-9-6(5)2-7/h3-4H,1H3
• InChIKey: SXYJWIDDRHKVCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylpyrimidine-4-carbonitrile
• IUPAC Traditional name: 5-methylpyrimidine-4-carbonitrile
• Synonyms: 5-methylpyrimidine-4-carbonitrile

Database IDs

• MDL Number: MFCD18820938
• PubChem SID: 164291768
• PubChem CID: 13860984

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.80510336
• LogD (pH = 7.4): 0.80510336
• Log P: 0.80510336
• Molar Refractivity: 33.1131 cm^3
• Polarizability: 12.149239 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%