5-(Trifluoromethyl)pyrimidine-2,4(1H,3H)-dione

• Catalog: OFC54206
• CAS: 54-20-6
• Category: Fluorinated Amides
• Purity: 97%
• MDL Number: MFCD00006024

• IUPAC Name: 5-(trifluoromethyl)-1H-pyrimidine-2,4-dione
• InChI: InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-9-4(12)10-3(2)11/h1H,(H2,9,10,11,12)
• InChI Key: LMNPKIOZMGYQIU-UHFFFAOYSA-N
• Isomeric SMILES: C1=C(C(=O)NC(=O)N1)C(F)(F)F
• EC Number: 200-197-5
• Reaxys Registry Number: 612694

• Molecular Formula: C5H3F3N2O2
• Molecular Weight: 180.08
• Molar Refractivity: 32.69
• Appearance: White to orange to green powder to crystal

• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 180.01466183 g/mol
• Monoisotopic Mass: 180.01466183 g/mol
• Topological Polar Surface Area: 58.2Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 268
• Bioavailability Score: 0.55
• Egan: 0.0
• Ghose: None
• Lipinski: 0.0
• Muegge: 1.0
• Veber: 0.0
• Consensus LogP: 0.83
• MLogP: 0.03
• SILICOS-IT: 2.31
• WLogP: 1.23
• XLogP3: 0.04
• iLogP: 0.51
• BBB Permeant: Yes
• CYP1A2 Inhibitor: No
• CYP2C19 Inhibitor: No
• CYP2C9 Inhibitor: No
• CYP2D6 Inhibitor: No
• CYP3A4 Inhibitor: No
• GI Absorption: High
• LogKp: -7.37 cm/s
• P-gp Substrate: No
• Fraction Csp3: 0.2

• GHS Pictogram: GHS07
• Hazard Statements: H302-H315-H319-H335
• Precautionary Statements: P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
• HS Number: 2933.59.9500