4-amino-1-methyl-1,2-dihydropyrimidin-2-one

• ChemBase ID: 3918
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: Cn1ccc(N)nc1=O
• Canonical SMILES: Cn1ccc(nc1=O)N
• InChI: InChI=1S/C5H7N3O/c1-8-3-2-4(6)7-5(8)9/h2-3H,1H3,(H2,6,7,9)
• InChIKey: HWPZZUQOWRWFDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-methyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: @1-methylcytosine
• Synonyms: 1-Methylcytosine

Database IDs

• PubChem SID: 46506437; 160967353
• PubChem CID: 79143

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0523416
• LogD (pH = 7.4): -1.014396
• Log P: -1.01389
• Molar Refractivity: 32.8452 cm^3
• Polarizability: 12.08672 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.42
• LOG S: -0.63
• Solubility (Water): 2.91e+01 g/l

DETAILS

DrugBank - DB04314

Drug information: experimental