4-chloro-6-ethyl-2-(4-nitrophenyl)pyrimidine

• ChemBase ID: 261487
• Molecular Formular: C12H10ClN3O2
• Molecular Mass: 263.6797
• Monoisotopic Mass: 263.04615426
• SMILES: [N+](=O)(c1ccc(c2nc(cc(n2)CC)Cl)cc1)[O-]
• Canonical SMILES: CCc1cc(Cl)nc(n1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H10ClN3O2/c1-2-9-7-11(13)15-12(14-9)8-3-5-10(6-4-8)16(17)18/h3-7H,2H2,1H3
• InChIKey: RSXIVHRRMXHXGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-ethyl-2-(4-nitrophenyl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-ethyl-2-(4-nitrophenyl)pyrimidine
• Synonyms: 4-chloro-6-ethyl-2-(4-nitrophenyl)pyrimidine

Database IDs

• MDL Number: MFCD12076889
• PubChem SID: 164317397
• PubChem CID: 43557607

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.061099
• LogD (pH = 7.4): 4.0612392
• Log P: 4.061241
• Molar Refractivity: 80.5426 cm^3
• Polarizability: 26.240204 Å^3
• Polar Surface Area: 71.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 3.314

Product Information

• Purity: 95%