5-(4-{[(3,5-difluorophenyl)methyl]amino}phenyl)-6-ethylpyrimidine-2,4-diamine

• ChemBase ID: 4895
• Molecular Formular: C19H19F2N5
• Molecular Mass: 355.3844664
• Monoisotopic Mass: 355.16085207
• SMILES: c1(nc(nc(c1c1ccc(cc1)NCc1cc(cc(c1)F)F)CC)N)N
• Canonical SMILES: CCc1nc(N)nc(c1c1ccc(cc1)NCc1cc(F)cc(c1)F)N
• InChI: InChI=1S/C19H19F2N5/c1-2-16-17(18(22)26-19(23)25-16)12-3-5-15(6-4-12)24-10-11-7-13(20)9-14(21)8-11/h3-9,24H,2,10H2,1H3,(H4,22,23,25,26)
• InChIKey: SRRWXMSVQYQCRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-{[(3,5-difluorophenyl)methyl]amino}phenyl)-6-ethylpyrimidine-2,4-diamine
• IUPAC Traditional name: 5-(4-{[(3,5-difluorophenyl)methyl]amino}phenyl)-6-ethylpyrimidine-2,4-diamine
• Synonyms: 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE

Database IDs

• PubChem SID: 99443715; 160968327
• PubChem CID: 6914633

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.358274
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8409582
• LogD (pH = 7.4): 3.0987215
• Log P: 3.6269135
• Molar Refractivity: 101.9764 cm^3
• Polarizability: 37.23505 Å^3
• Polar Surface Area: 89.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.88
• LOG S: -4.68
• Solubility (Water): 7.40e-03 g/l

DETAILS

DrugBank - DB07244

Drug information: experimental