2-chloro-4,6-dimethoxy-5-nitropyrimidine

• ChemBase ID: 804746
• Molecular Formular: C6H6ClN3O4
• Molecular Mass: 219.58254
• Monoisotopic Mass: 219.00468337
• SMILES: c1(c(nc(nc1OC)Cl)OC)[N+](=O)[O-]
• Canonical SMILES: COc1nc(Cl)nc(c1[N+](=O)[O-])OC
• InChI: InChI=1S/C6H6ClN3O4/c1-13-4-3(10(11)12)5(14-2)9-6(7)8-4/h1-2H3
• InChIKey: FETZNGVNMWWJPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4,6-dimethoxy-5-nitropyrimidine
• IUPAC Traditional name: 2-chloro-4,6-dimethoxy-5-nitropyrimidine
• Synonyms: 2-CHLORO-4,6-DIMETHOXY-5-NITROPYRIMIDINE

Database IDs

• CAS Number: 478010-54-7

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7718425
• LogD (pH = 7.4): 1.7718425
• Log P: 1.7718425
• Molar Refractivity: 48.0948 cm^3
• Polarizability: 17.801647 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%