2-ethynyl-4-methylpyrimidine

• ChemBase ID: 814020
• Molecular Formular: C7H6N2
• Molecular Mass: 118.13594
• Monoisotopic Mass: 118.0530982
• SMILES: c1c(nc(nc1)C#C)C
• Canonical SMILES: Cc1ccnc(n1)C#C
• InChI: InChI=1S/C7H6N2/c1-3-7-8-5-4-6(2)9-7/h1,4-5H,2H3
• InChIKey: WSCRXRICHILWNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynyl-4-methylpyrimidine
• IUPAC Traditional name: 2-ethynyl-4-methylpyrimidine
• Synonyms: 2-ethynyl-4-methylpyrimidine

Database IDs

• CAS Number: 1196153-62-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1150779
• LogD (pH = 7.4): 1.1151406
• Log P: 1.1151414
• Molar Refractivity: 32.147 cm^3
• Polarizability: 12.882904 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%