1-(2,4-dimethylpyrimidin-5-yl)ethan-1-one

• ChemBase ID: 279285
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: c1(c(nc(nc1)C)C)C(=O)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C8H10N2O/c1-5-8(6(2)11)4-9-7(3)10-5/h4H,1-3H3
• InChIKey: ULFYOIKCNJOCFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethylpyrimidin-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,4-dimethylpyrimidin-5-yl)ethanone
• Synonyms: 1-(2,4-dimethylpyrimidin-5-yl)ethan-1-one

Database IDs

• MDL Number: MFCD00053574
• PubChem SID: 164335195
• PubChem CID: 91947

CALCULATED PROPERTIES

• Acid pKa: 15.412752
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.22646528
• LogD (pH = 7.4): 0.22685738
• Log P: 0.22686239
• Molar Refractivity: 42.341 cm^3
• Polarizability: 15.811768 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.523

Product Information

• Purity: 95%