4-chloro-5-nitro-2-(propan-2-yl)pyrimidine

• ChemBase ID: 801837
• Molecular Formular: C7H8ClN3O2
• Molecular Mass: 201.61032
• Monoisotopic Mass: 201.03050419
• SMILES: c1(c(nc(nc1)C(C)C)Cl)[N+](=O)[O-]
• Canonical SMILES: CC(c1ncc(c(n1)Cl)[N+](=O)[O-])C
• InChI: InChI=1S/C7H8ClN3O2/c1-4(2)7-9-3-5(11(12)13)6(8)10-7/h3-4H,1-2H3
• InChIKey: OZEBVIFVTTZFMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-nitro-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-2-isopropyl-5-nitropyrimidine
• Synonyms: 4-CHLORO-2-ISOPROPYL-5-NITROPYRIMIDINE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.553835
• LogD (pH = 7.4): 2.553835
• Log P: 2.553835
• Molar Refractivity: 48.7347 cm^3
• Polarizability: 17.972088 Å^3
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%