6-ethyl-4-methyl-1,2-dihydropyrimidin-2-one

• ChemBase ID: 248841
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: c1(=O)nc(cc([nH]1)CC)C
• Canonical SMILES: CCc1cc(C)nc(=O)[nH]1
• InChI: InChI=1S/C7H10N2O/c1-3-6-4-5(2)8-7(10)9-6/h4H,3H2,1-2H3,(H,8,9,10)
• InChIKey: GFZLNGLMNBGKAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-4-methyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4-ethyl-6-methyl-3H-pyrimidin-2-one
• Synonyms: 6-ethyl-4-methyl-1,2-dihydropyrimidin-2-one

Database IDs

• PubChem SID: 164304751
• PubChem CID: 12343172

CALCULATED PROPERTIES

• Acid pKa: 10.499752
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.33425808
• LogD (pH = 7.4): 0.33395806
• Log P: 0.33426377
• Molar Refractivity: 39.8984 cm^3
• Polarizability: 14.595169 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.092

Product Information

• Purity: 95%