N-ethyl-4,6-difluoropyrimidin-2-amine

• ChemBase ID: 95820
• Molecular Formular: C6H7F2N3
• Molecular Mass: 159.1366864
• Monoisotopic Mass: 159.06080368
• SMILES: n1c(nc(cc1F)F)NCC
• Canonical SMILES: CCNc1nc(F)cc(n1)F
• InChI: InChI=1S/C6H7F2N3/c1-2-9-6-10-4(7)3-5(8)11-6/h3H,2H2,1H3,(H,9,10,11)
• InChIKey: NLIZQOOOXXYIOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4,6-difluoropyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-4,6-difluoropyrimidin-2-amine
• Synonyms: N2-Ethyl-4,6-difluoropyrimidin-2-amine

Database IDs

• MDL Number: MFCD00219502
• PubChem SID: 162082469
• PubChem CID: 676431

CALCULATED PROPERTIES

• Acid pKa: 14.687981
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6313727
• LogD (pH = 7.4): 1.6313727
• Log P: 1.6313728
• Molar Refractivity: 40.0729 cm^3
• Polarizability: 12.927848 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true