1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-hydroxy-6-(trifluoromethyl)pyrimidin-2-yl]guanidine

• ChemBase ID: 97418
• Molecular Formular: C14H8F9N5O
• Molecular Mass: 433.2318488
• Monoisotopic Mass: 433.05851388
• SMILES: N(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=N)Nc1nc(cc(n1)O)C(F)(F)F
• Canonical SMILES: N=C(Nc1nc(O)cc(n1)C(F)(F)F)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H8F9N5O/c15-12(16,17)5-1-6(13(18,19)20)3-7(2-5)25-10(24)28-11-26-8(14(21,22)23)4-9(29)27-11/h1-4H,(H4,24,25,26,27,28,29)
• InChIKey: ZXDAKBNIYIBFPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-hydroxy-6-(trifluoromethyl)pyrimidin-2-yl]guanidine
• IUPAC Traditional name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-hydroxy-6-(trifluoromethyl)pyrimidin-2-yl]guanidine
• Synonyms: N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[4-hydroxy-6-(trifluoromethyl)pyrimidin-2-yl)]guanidine

Database IDs

• MDL Number: MFCD05150373
• PubChem SID: 162084025
• PubChem CID: 9582378

CALCULATED PROPERTIES

• Acid pKa: 12.359095
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 4.9679446
• LogD (pH = 7.4): 5.1930776
• Log P: 5.1968803
• Molar Refractivity: 94.9786 cm^3
• Polarizability: 28.127787 Å^3
• Polar Surface Area: 93.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant