6-chloro-2-methyl-5-nitropyrimidin-4-amine

• ChemBase ID: 797648
• Molecular Formular: C5H5ClN4O2
• Molecular Mass: 188.5718
• Monoisotopic Mass: 188.0101031
• SMILES: c1(c(nc(nc1Cl)C)N)[N+](=O)[O-]
• Canonical SMILES: Cc1nc(N)c(c(n1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C5H5ClN4O2/c1-2-8-4(6)3(10(11)12)5(7)9-2/h1H3,(H2,7,8,9)
• InChIKey: ASFSVYKJXFDPIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-methyl-5-nitropyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-2-methyl-5-nitropyrimidin-4-amine
• Synonyms: 6-Chloro-2-Methyl-5-nitropyriMidin-4-aMine

Database IDs

• CAS Number: 63586-33-4

CALCULATED PROPERTIES

• Acid pKa: 14.931696
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8638628
• LogD (pH = 7.4): 1.8638657
• Log P: 1.8638657
• Molar Refractivity: 44.5472 cm^3
• Polarizability: 15.533709 Å^3
• Polar Surface Area: 94.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%