2-chloro-N-ethyl-5-fluoropyrimidin-4-amine

• ChemBase ID: 71979
• Molecular Formular: C6H7ClFN3
• Molecular Mass: 175.5912832
• Monoisotopic Mass: 175.03125314
• SMILES: c1nc(nc(c1F)NCC)Cl
• Canonical SMILES: CCNc1nc(Cl)ncc1F
• InChI: InChI=1S/C6H7ClFN3/c1-2-9-5-4(8)3-10-6(7)11-5/h3H,2H2,1H3,(H,9,10,11)
• InChIKey: YTGVSGYCQRHMSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-ethyl-5-fluoropyrimidin-4-amine
• IUPAC Traditional name: 2-chloro-N-ethyl-5-fluoropyrimidin-4-amine
• Synonyms: 2-Chloro-N-ethyl-5-fluoropyrimidin-4-amine

Database IDs

• PubChem SID: 162104028
• PubChem CID: 1712972

CALCULATED PROPERTIES

• Acid pKa: 16.398153
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5250179
• LogD (pH = 7.4): 1.5250312
• Log P: 1.5250313
• Molar Refractivity: 43.6932 cm^3
• Polarizability: 15.174377 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT