5-methylidene-2-(trifluoromethyl)-4,5-dihydropyrimidin-4-imine

• ChemBase ID: 2597
• Molecular Formular: C6H4F3N3
• Molecular Mass: 175.1112696
• Monoisotopic Mass: 175.0357318
• SMILES: FC(F)(F)C1=NC(=N)C(=C)C=N1
• Canonical SMILES: C=C1C=NC(=NC1=N)C(F)(F)F
• InChI: InChI=1S/C6H4F3N3/c1-3-2-11-5(6(7,8)9)12-4(3)10/h2,10H,1H2
• InChIKey: YKFRUALXTUDSBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylidene-2-(trifluoromethyl)-4,5-dihydropyrimidin-4-imine
• IUPAC Traditional name: 5-methylidene-2-(trifluoromethyl)pyrimidin-4-imine
• Synonyms: 4-Imino-5-Methidyl-2-Trifluoromethylpyrimidine

Database IDs

• PubChem SID: 46507639; 160966046
• PubChem CID: 4635111

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5571811
• LogD (pH = 7.4): 0.5607967
• Log P: 0.560843
• Molar Refractivity: 46.5248 cm^3
• Polarizability: 12.568253 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.56
• LOG S: -3.85
• Solubility (Water): 2.45e-02 g/l

DETAILS

DrugBank - DB02885

Drug information: experimental