2-N-[4-(aminomethyl)phenyl]-5-fluoro-4-N-phenylpyrimidine-2,4-diamine

• ChemBase ID: 160314
• Molecular Formular: C17H16FN5
• Molecular Mass: 309.3408432
• Monoisotopic Mass: 309.13897376
• SMILES: c1c(ccc(c1)Nc1nc(c(cn1)F)Nc1ccccc1)CN
• Canonical SMILES: NCc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1)F
• InChI: InChI=1S/C17H16FN5/c18-15-11-20-17(22-14-8-6-12(10-19)7-9-14)23-16(15)21-13-4-2-1-3-5-13/h1-9,11H,10,19H2,(H2,20,21,22,23)
• InChIKey: UKOHFWNBTUJMMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-[4-(aminomethyl)phenyl]-5-fluoro-4-N-phenylpyrimidine-2,4-diamine
• IUPAC Traditional name: 2-N-[4-(aminomethyl)phenyl]-5-fluoro-4-N-phenylpyrimidine-2,4-diamine
• Synonyms: N2-[4-(Aminomethyl)phenyl]-5-fluoro-N4-phenyl-2,4-pyrimidinediamine; N2-[4-(Aminomethyl)phenyl]-5-fluoro-N4-phenylpyrimidine-2,4-diamine

Database IDs

• CAS Number: 916603-07-1
• PubChem SID: 162254449
• PubChem CID: 15980598

CALCULATED PROPERTIES

• Acid pKa: 13.490476
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.47340763
• LogD (pH = 7.4): 1.3525635
• Log P: 3.4713008
• Molar Refractivity: 88.644 cm^3
• Polarizability: 33.014816 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A617370

A novel enzyme-interacting compounds using immobilized broad-spectrum ligands.

REFERENCES

• Klutchko, S.R., et al.: J. Med. Chem., 41, 3276 (1998)