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

• ChemBase ID: 67166
• Molecular Formular: C5H5ClN4O2
• Molecular Mass: 188.5718
• Monoisotopic Mass: 188.0101031
• SMILES: c1nc(c(c(n1)Cl)[N+](=O)[O-])NC
• Canonical SMILES: CNc1ncnc(c1[N+](=O)[O-])Cl
• InChI: InChI=1S/C5H5ClN4O2/c1-7-5-3(10(11)12)4(6)8-2-9-5/h2H,1H3,(H,7,8,9)
• InChIKey: HJCNZFOBWVEBNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-methyl-5-nitropyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N-methyl-5-nitropyrimidin-4-amine
• Synonyms: 6-Chloro-N-methyl-5-nitro-4-pyrimidinamine; N4-methyl-6-chloro-5-nitropyrimidin-4-amine; 6-chloro-N-methyl-5-nitropyrimidin-4-amine

Database IDs

• CAS Number: 23126-82-1
• MDL Number: MFCD00209251
• PubChem SID: 162032902
• PubChem CID: 2779167

CALCULATED PROPERTIES

• Acid pKa: 14.769383
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.531177
• LogD (pH = 7.4): 1.5311772
• Log P: 1.5311772
• Molar Refractivity: 45.4162 cm^3
• Polarizability: 15.601453 Å^3
• Polar Surface Area: 80.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.662

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%