2-methyl-5-nitropyrimidin-4-amine

• ChemBase ID: 802714
• Molecular Formular: C5H6N4O2
• Molecular Mass: 154.12674
• Monoisotopic Mass: 154.04907545
• SMILES: c1(c(nc(nc1)C)N)[N+](=O)[O-]
• Canonical SMILES: Cc1ncc(c(n1)N)[N+](=O)[O-]
• InChI: InChI=1S/C5H6N4O2/c1-3-7-2-4(9(10)11)5(6)8-3/h2H,1H3,(H2,6,7,8)
• InChIKey: VKDYBDCMXKTJCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-nitropyrimidin-4-amine
• IUPAC Traditional name: 2-methyl-5-nitropyrimidin-4-amine
• Synonyms: 2-METHYL-5-NITROPYRIMIDIN-4-AMINE

Database IDs

• CAS Number: 15579-59-6

CALCULATED PROPERTIES

• Acid pKa: 15.258608
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.006163
• LogD (pH = 7.4): 1.0062764
• Log P: 1.0062779
• Molar Refractivity: 38.6811 cm^3
• Polarizability: 13.4599695 Å^3
• Polar Surface Area: 94.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%