4,6-dimethylpyrimidine-2-carbonitrile

• ChemBase ID: 74304
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: n1c(cc(nc1C#N)C)C
• Canonical SMILES: N#Cc1nc(C)cc(n1)C
• InChI: InChI=1S/C7H7N3/c1-5-3-6(2)10-7(4-8)9-5/h3H,1-2H3
• InChIKey: UJUJKEOTNKJDHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethylpyrimidine-2-carbonitrile
• IUPAC Traditional name: 4,6-dimethylpyrimidine-2-carbonitrile
• Synonyms: 2-Cyano-4,6-dimethylpyrimidine; 4,6-Dimethylpyrimidine-2-carbonitrile 97%

Database IDs

• CAS Number: 22126-16-5
• MDL Number: MFCD00184767
• PubChem SID: 162039223
• PubChem CID: 870742

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.99617594
• LogD (pH = 7.4): 0.99617684
• Log P: 0.9961769
• Molar Refractivity: 37.2878 cm^3
• Polarizability: 13.912824 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-83°C

Safety Information

• Storage Warning: Irritant