5-(hydroxymethyl)-2-methyl-4,5-dihydropyrimidin-4-one

• ChemBase ID: 286824
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: CC1=NC(=O)C(CO)C=N1
• Canonical SMILES: OCC1C=NC(=NC1=O)C
• InChI: InChI=1S/C6H8N2O2/c1-4-7-2-5(3-9)6(10)8-4/h2,5,9H,3H2,1H3
• InChIKey: VWQIVGGLUAMHRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)-2-methyl-4,5-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-(hydroxymethyl)-2-methyl-5H-pyrimidin-4-one
• Synonyms: 5-(Hydroxymethyl)-2-methylpyrimidin-4(1H)-one

Database IDs

• CAS Number: 698-30-6
• MDL Number: MFCD08704419
• PubChem SID: 180672355
• PubChem CID: 72739198

CALCULATED PROPERTIES

• Acid pKa: 9.57443
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8399106
• LogD (pH = 7.4): -1.8424175
• Log P: -1.8395396
• Molar Refractivity: 34.8139 cm^3
• Polarizability: 13.269526 Å^3
• Polar Surface Area: 62.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%