2-chloro-N,N-diethyl-5-fluoropyrimidin-4-amine

• ChemBase ID: 71967
• Molecular Formular: C8H11ClFN3
• Molecular Mass: 203.6444432
• Monoisotopic Mass: 203.06255327
• SMILES: c1nc(nc(c1F)N(CC)CC)Cl
• Canonical SMILES: CCN(c1nc(Cl)ncc1F)CC
• InChI: InChI=1S/C8H11ClFN3/c1-3-13(4-2)7-6(10)5-11-8(9)12-7/h5H,3-4H2,1-2H3
• InChIKey: IKGKESMWFPFIOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104027
• PubChem CID: 43822499

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5170946
• LogD (pH = 7.4): 2.5171049
• Log P: 2.517105
• Molar Refractivity: 52.6766 cm^3
• Polarizability: 18.801645 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT