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

• ChemBase ID: 98724
• Molecular Formular: C12H8Cl2F3N5O
• Molecular Mass: 366.1260296
• Monoisotopic Mass: 365.00579992
• SMILES: Clc1cccc(c1Cl)NC(=N)Nc1nc(cc(n1)O)C(F)(F)F
• Canonical SMILES: N=C(Nc1cccc(c1Cl)Cl)Nc1nc(O)cc(n1)C(F)(F)F
• InChI: InChI=1S/C12H8Cl2F3N5O/c13-5-2-1-3-6(9(5)14)19-10(18)22-11-20-7(12(15,16)17)4-8(23)21-11/h1-4H,(H4,18,19,20,21,22,23)
• InChIKey: PJFBWSSWCAVCKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05150372
• PubChem SID: 162085104
• PubChem CID: 9582379

CALCULATED PROPERTIES

• Acid pKa: 12.359906
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 4.575548
• LogD (pH = 7.4): 4.6482544
• Log P: 4.649273
• Molar Refractivity: 92.6408 cm^3
• Polarizability: 28.861105 Å^3
• Polar Surface Area: 93.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant