2-(4,6-dimethylpyrimidin-2-yl)acetonitrile

• ChemBase ID: 255119
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: c1(nc(cc(n1)C)C)CC#N
• Canonical SMILES: N#CCc1nc(C)cc(n1)C
• InChI: InChI=1S/C8H9N3/c1-6-5-7(2)11-8(10-6)3-4-9/h5H,3H2,1-2H3
• InChIKey: UMRJHWSAOAFMEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,6-dimethylpyrimidin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(4,6-dimethylpyrimidin-2-yl)acetonitrile
• Synonyms: (4,6-dimethylpyrimidin-2-yl)acetonitrile

Database IDs

• MDL Number: MFCD09971438
• PubChem SID: 164311029
• PubChem CID: 12682964

CALCULATED PROPERTIES

• Acid pKa: 11.192399
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.77257127
• LogD (pH = 7.4): 0.772814
• Log P: 0.77288795
• Molar Refractivity: 41.8531 cm^3
• Polarizability: 15.590592 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.108

Product Information

• Purity: 95%