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

• ChemBase ID: 91817
• Molecular Formular: C5H5ClN4O2
• Molecular Mass: 188.5718
• Monoisotopic Mass: 188.0101031
• SMILES: n1c(nc(c(c1C)[N+](=O)[O-])N)Cl
• Canonical SMILES: Clc1nc(C)c(c(n1)N)[N+](=O)[O-]
• InChI: InChI=1S/C5H5ClN4O2/c1-2-3(10(11)12)4(7)9-5(6)8-2/h1H3,(H2,7,8,9)
• InChIKey: ZBYYVBFAHVINCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methyl-5-nitropyrimidin-4-amine
• IUPAC Traditional name: 2-chloro-6-methyl-5-nitropyrimidin-4-amine
• Synonyms: NSC 19054; 2-Chloro-6-methyl-5-nitropyrimidin-4-amine; 4-Amino-2-chloro-6-methyl-5-nitropyrimidine

Database IDs

• CAS Number: 5453-06-5
• MDL Number: MFCD00023198
• PubChem SID: 162078515
• PubChem CID: 227459

CALCULATED PROPERTIES

• Acid pKa: 15.3414
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4451698
• LogD (pH = 7.4): 1.4451717
• Log P: 1.4451717
• Molar Refractivity: 45.151 cm^3
• Polarizability: 15.562377 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate; Methanol
• Apperance: Orange Solid
• Melting Point: 166-170°C; 166-170°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Toxic/Store at -20oC