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

• ChemBase ID: 53145
• Molecular Formular: C5H5ClN4O2
• Molecular Mass: 188.5718
• Monoisotopic Mass: 188.0101031
• SMILES: n1c(nc(c(c1Cl)[N+](=O)[O-])C)N
• Canonical SMILES: Nc1nc(C)c(c(n1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C5H5ClN4O2/c1-2-3(10(11)12)4(6)9-5(7)8-2/h1H3,(H2,7,8,9)
• InChIKey: GZVHDXMPPJYNJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13162-24-8
• MDL Number: MFCD09999219
• PubChem SID: 162057908
• PubChem CID: 252188

CALCULATED PROPERTIES

• Acid pKa: 14.953214
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7951624
• LogD (pH = 7.4): 0.7951716
• Log P: 0.79517174
• Molar Refractivity: 45.151 cm^3
• Polarizability: 15.535242 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%