2-(4-methoxyphenyl)pyrimidine-4-carbaldehyde

• ChemBase ID: 803679
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: c1c(nc(nc1)c1ccc(cc1)OC)C=O
• Canonical SMILES: COc1ccc(cc1)c1nccc(n1)C=O
• InChI: InChI=1S/C12H10N2O2/c1-16-11-4-2-9(3-5-11)12-13-7-6-10(8-15)14-12/h2-8H,1H3
• InChIKey: PFYZZKVZPKNRRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)pyrimidine-4-carbaldehyde
• IUPAC Traditional name: 2-(4-methoxyphenyl)pyrimidine-4-carbaldehyde
• Synonyms: 2-(4-METHOXYPHENYL)PYRIMIDINE-4-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6841805
• LogD (pH = 7.4): 2.6841846
• Log P: 2.6841846
• Molar Refractivity: 70.7954 cm^3
• Polarizability: 23.229805 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%