4-(4-ethylphenyl)-2-methylpyrimidine

• ChemBase ID: 795861
• Molecular Formular: C13H14N2
• Molecular Mass: 198.26366
• Monoisotopic Mass: 198.11569846
• SMILES: c1c(nc(nc1)C)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1ccnc(n1)C
• InChI: InChI=1S/C13H14N2/c1-3-11-4-6-12(7-5-11)13-8-9-14-10(2)15-13/h4-9H,3H2,1-2H3
• InChIKey: NJLCJXMCDQVHNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethylphenyl)-2-methylpyrimidine
• IUPAC Traditional name: 4-(4-ethylphenyl)-2-methylpyrimidine
• Synonyms: 4-(4-Ethylphenyl)-2-MethylpyriMidine

Database IDs

• CAS Number: 1171927-27-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.516704
• LogD (pH = 7.4): 3.5188093
• Log P: 3.5188363
• Molar Refractivity: 61.7531 cm^3
• Polarizability: 24.951164 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%