2-methyl-4-(4-methylphenyl)pyrimidine

• ChemBase ID: 796456
• Molecular Formular: C12H12N2
• Molecular Mass: 184.23708
• Monoisotopic Mass: 184.10004839
• SMILES: c1c(nc(nc1)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1ccnc(n1)C
• InChI: InChI=1S/C12H12N2/c1-9-3-5-11(6-4-9)12-7-8-13-10(2)14-12/h3-8H,1-2H3
• InChIKey: LQOQZWZDLZDOPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(4-methylphenyl)pyrimidine
• IUPAC Traditional name: 2-methyl-4-(4-methylphenyl)pyrimidine
• Synonyms: 2-Methyl-4-(p-tolyl)pyriMidine

Database IDs

• CAS Number: 19927-61-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0964367
• LogD (pH = 7.4): 3.0985699
• Log P: 3.098597
• Molar Refractivity: 57.1521 cm^3
• Polarizability: 23.105076 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%