2-chloro-5-fluoro-4-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 71968
• Molecular Formular: C8H9ClFN3
• Molecular Mass: 201.6285632
• Monoisotopic Mass: 201.0469032
• SMILES: c1nc(nc(c1F)N1CCCC1)Cl
• Canonical SMILES: Fc1cnc(nc1N1CCCC1)Cl
• InChI: InChI=1S/C8H9ClFN3/c9-8-11-5-6(10)7(12-8)13-3-1-2-4-13/h5H,1-4H2
• InChIKey: BDJGBPUMVHZREY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-fluoro-4-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 2-chloro-5-fluoro-4-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 2-Chloro-5-fluoro-4-pyrrolidin-1-ylpyrimidine; 2-chloro-5-fluoro-4-(1-pyrrolidinyl)pyrimidine

Database IDs

• CAS Number: 923119-59-9
• MDL Number: MFCD09063015
• PubChem SID: 162037250
• PubChem CID: 16762742

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2092762
• LogD (pH = 7.4): 2.2092865
• Log P: 2.2092867
• Molar Refractivity: 50.7204 cm^3
• Polarizability: 18.100079 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT