5-acetyl-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 254012
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(c(=O)[nH]c(nc1C)C)C(=O)C
• Canonical SMILES: CC(=O)c1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C8H10N2O2/c1-4-7(5(2)11)8(12)10-6(3)9-4/h1-3H3,(H,9,10,12)
• InChIKey: NOESQMJKIYDIFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-acetyl-2,6-dimethyl-3H-pyrimidin-4-one
• Synonyms: 5-acetyl-2,6-dimethylpyrimidin-4(3H)-one

Database IDs

• CAS Number: 24392-26-5
• MDL Number: MFCD09403775
• PubChem SID: 164309922
• PubChem CID: 12709742

CALCULATED PROPERTIES

• Acid pKa: 11.342808
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39014548
• LogD (pH = 7.4): -0.39018655
• Log P: -0.39014262
• Molar Refractivity: 44.7942 cm^3
• Polarizability: 16.540627 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.14

Product Information

• Purity: 95%