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

• ChemBase ID: 293759
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: Cc1cc(=O)nc[nH]1
• Canonical SMILES: O=c1nc[nH]c(c1)C
• InChI: InChI=1S/C5H6N2O/c1-4-2-5(8)7-3-6-4/h2-3H,1H3,(H,6,7,8)
• InChIKey: LHRIUKSRPHFASO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 4(1H)-pyrimidinone, 6-methyl-
• Synonyms: 4-Hydroxy-6-methylpyrimidine

Database IDs

• CAS Number: 3524-87-6
• MDL Number: MFCD00053575
• PubChem SID: 180679290
• PubChem CID: 19043

CALCULATED PROPERTIES

• Acid pKa: 10.118365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6967307
• LogD (pH = 7.4): -0.6974699
• Log P: -0.69671327
• Molar Refractivity: 30.4783 cm^3
• Polarizability: 10.928121 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%