2-propylpyrimidine-5-carbonitrile

• ChemBase ID: 308401
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: N#Cc1cnc(nc1)CCC
• Canonical SMILES: CCCc1ncc(cn1)C#N
• InChI: InChI=1S/C8H9N3/c1-2-3-8-10-5-7(4-9)6-11-8/h5-6H,2-3H2,1H3
• InChIKey: KDVJXXVGCAXALB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propylpyrimidine-5-carbonitrile
• IUPAC Traditional name: 2-propylpyrimidine-5-carbonitrile
• Synonyms: 2-propyl-5-pyrimidinecarbonitrile

Database IDs

• CAS Number: 1033693-14-9
• MDL Number: MFCD10686619

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.477545
• LogD (pH = 7.4): 1.477545
• Log P: 1.477545
• Molar Refractivity: 42.2962 cm^3
• Polarizability: 15.81994 Å^3
• Polar Surface Area: 49.57 Å^2