4-methylpyrimidine-5-carbonitrile

• ChemBase ID: 309760
• Molecular Formular: C6H5N3
• Molecular Mass: 119.124
• Monoisotopic Mass: 119.04834718
• SMILES: c1(C#N)c(ncnc1)C
• Canonical SMILES: N#Cc1cncnc1C
• InChI: InChI=1S/C6H5N3/c1-5-6(2-7)3-8-4-9-5/h3-4H,1H3
• InChIKey: UXXDANNCYCRMDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1150633-16-1
• MDL Number: MFCD19982748

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.037201684
• LogD (pH = 7.4): 0.03720181
• Log P: 0.037201814
• Molar Refractivity: 33.0354 cm^3
• Polarizability: 12.143907 Å^3
• Polar Surface Area: 49.57 Å^2