1,3-dimethyl-2-oxo-2,3-dihydropyrimidin-1-ium

• ChemBase ID: 813560
• Molecular Formular: C6H9N2O+
• Molecular Mass: 125.14846
• Monoisotopic Mass: 125.07148792
• SMILES: c1c[n+](c(=O)n(c1)C)C
• Canonical SMILES: Cn1ccc[n+](c1=O)C
• InChI: InChI=1S/C6H9N2O/c1-7-4-3-5-8(2)6(7)9/h3-5H,1-2H3/q+1
• InChIKey: QDZAJCFWURBYNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2-oxo-2,3-dihydropyrimidin-1-ium
• IUPAC Traditional name: 1,3-dimethyl-2-oxopyrimidin-1-ium
• Synonyms: 1,3-DIMETHYL-2-OXO-1,2-DIHYDROPYRIMIDIN-3-IUM

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): -3.4870932
• LogD (pH = 7.4): -3.4870932
• Log P: -3.4870932
• Molar Refractivity: 35.6722 cm^3
• Polarizability: 13.045225 Å^3
• Polar Surface Area: 23.32 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1

PROPERTIES

Product Information

• Purity: 98%