4,6-dichloro-2-ethyl-5-nitropyrimidine

• ChemBase ID: 180393
• Molecular Formular: C6H5Cl2N3O2
• Molecular Mass: 222.0288
• Monoisotopic Mass: 220.97588178
• SMILES: c1(nc(c(c(n1)Cl)[N+](=O)[O-])Cl)CC
• Canonical SMILES: CCc1nc(Cl)c(c(n1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C6H5Cl2N3O2/c1-2-3-9-5(7)4(11(12)13)6(8)10-3/h2H2,1H3
• InChIKey: RBGNCLAOWBJWLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-ethyl-5-nitropyrimidine
• IUPAC Traditional name: 4,6-dichloro-2-ethyl-5-nitropyrimidine
• Synonyms: 4,6-Dichloro-2-ethyl-5-nitropyrimidine; 4,6-Dichloro-2-ethyl-5-nitro pyrimidine

Database IDs

• CAS Number: 6237-95-2
• PubChem SID: 164236303
• PubChem CID: 230647

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8747613
• LogD (pH = 7.4): 2.8747613
• Log P: 2.8747613
• Molar Refractivity: 50.0263 cm^3
• Polarizability: 18.237535 Å^3
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%