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

• ChemBase ID: 3725
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: O=c1nccc(N)n1C
• Canonical SMILES: Cn1c(N)ccnc1=O
• InChI: InChI=1S/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,6H2,1H3
• InChIKey: KOLPWZCZXAMXKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-methyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 6-amino-1-methylpyrimidin-2-one
• Synonyms: 3-Methylcytosine

Database IDs

• PubChem SID: 160967163; 46506290
• PubChem CID: 140523; 4469987

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9330731
• LogD (pH = 7.4): -0.924046
• Log P: -0.92392975
• Molar Refractivity: 42.9115 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: -1.69
• LOG S: -1.15
• Solubility (Water): 1.15e+01 g/l

DETAILS

MP Biomedicals - 05204927

MP Biomedicals Rare Chemical collection

DrugBank - DB04103

Drug information: experimental