1-(4-methoxyphenyl)-2-(pyrimidin-4-yl)ethan-1-one

• ChemBase ID: 12240
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: C(=O)(Cc1ncncc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Cc1ccncn1
• InChI: InChI=1S/C13H12N2O2/c1-17-12-4-2-10(3-5-12)13(16)8-11-6-7-14-9-15-11/h2-7,9H,8H2,1H3
• InChIKey: ZRSLFIYDCIZOJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-2-(pyrimidin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-methoxyphenyl)-2-(pyrimidin-4-yl)ethanone
• Synonyms: 1-(4-Methoxyphenyl)-2-(pyrimidin-4-yl)ethan-1-one; 1-(4-Methoxyphenyl)-2-pyrimidin-4-ylethanone

Database IDs

• CAS Number: 36827-95-9
• MDL Number: MFCD04037915
• PubChem SID: 160975547
• PubChem CID: 2761018

CALCULATED PROPERTIES

• Acid pKa: 11.98394
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6698761
• LogD (pH = 7.4): 1.6698902
• Log P: 1.6699018
• Molar Refractivity: 63.9382 cm^3
• Polarizability: 24.381987 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false