4-(methylamino)-1,2-dihydropyrimidin-2-one

• ChemBase ID: 802320
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: N(c1nc(=O)[nH]cc1)C
• Canonical SMILES: CNc1cc[nH]c(=O)n1
• InChI: InChI=1S/C5H7N3O/c1-6-4-2-3-7-5(9)8-4/h2-3H,1H3,(H2,6,7,8,9)
• InChIKey: PJKKQFAEFWCNAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylamino)-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: N(4)-methylcytosine
• Synonyms: N4-METHYLCYTOSINE

Database IDs

• CAS Number: 6220-47-9

CALCULATED PROPERTIES

• Acid pKa: 9.9828615
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.96025324
• LogD (pH = 7.4): -0.96096444
• Log P: -0.95995677
• Molar Refractivity: 32.7231 cm^3
• Polarizability: 12.08672 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%