4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase ID: 293698
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: Cc1nc(=O)[nH]c(c1)C
• Canonical SMILES: Cc1cc(C)[nH]c(=O)n1
• InChI: InChI=1S/C6H8N2O/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)
• InChIKey: WHEQVHAIRSPYDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4,6-dimethyl-1H-pyrimidin-2-one
• Synonyms: 2-Hydroxy-4,6-dimethylpyrimidine

Database IDs

• CAS Number: 108-79-2
• MDL Number: MFCD00006072
• PubChem SID: 180679229
• PubChem CID: 9508

CALCULATED PROPERTIES

• Acid pKa: 10.528297
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.18826406
• LogD (pH = 7.4): -0.18854488
• Log P: -0.18825863
• Molar Refractivity: 35.3744 cm^3
• Polarizability: 12.760006 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%