2-amino-6-(methylamino)-5-nitro-3,4-dihydropyrimidin-4-one

• ChemBase ID: 3359
• Molecular Formular: C5H7N5O3
• Molecular Mass: 185.14078
• Monoisotopic Mass: 185.05488911
• SMILES: CNc1c(c(=O)[nH]c(N)n1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(NC)nc([nH]c1=O)N
• InChI: InChI=1S/C5H7N5O3/c1-7-3-2(10(12)13)4(11)9-5(6)8-3/h1H3,(H4,6,7,8,9,11)
• InChIKey: NMCMUSAXKISTKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(methylamino)-5-nitro-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-amino-6-(methylamino)-5-nitro-3H-pyrimidin-4-one
• Synonyms: 6-Methylamino-5-Nitroisocytosine

Database IDs

• PubChem SID: 160966800; 46508897
• PubChem CID: 448810

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.72776
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.0945036
• LogD (pH = 7.4): -1.0932922
• Log P: -1.0930935
• Molar Refractivity: 52.1528 cm^3
• Polarizability: 15.3632 Å^3
• Polar Surface Area: 125.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.77
• LOG S: -1.91
• Solubility (Water): 2.27e+00 g/l

DETAILS

DrugBank - DB03705

Drug information: experimental