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    CAS 830346-47-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 830346-47-9, 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione, 1-[2-fluoro-6-(trifluoromethyl)benzyl]-6-methylpyrimidine-2,4(1h,3h)-dione, T74u83wsc9, 1-(2-fluoro-6-trifluoromethyl-benzyl)-6-methyl-1h-pyrimidine-2,4-dione, Mfcd12546645
    Molecular Formula
    C13H10F4N2O2
    Molecular Weight
    302.22  g/mol
    InChI Key
    IJRKKZXPXBTHER-UHFFFAOYSA-N
    FDA UNII
    T74U83WSC9
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
    2.1.2 InChI
    InChI=1S/C13H10F4N2O2/c1-7-5-11(20)18-12(21)19(7)6-8-9(13(15,16)17)3-2-4-10(8)14/h2-5H,6H2,1H3,(H,18,20,21)
    2.1.3 InChI Key
    IJRKKZXPXBTHER-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC(=O)NC(=O)N1CC2=C(C=CC=C2F)C(F)(F)F
    2.2 Other Identifiers
    2.2.1 UNII
    T74U83WSC9
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 830346-47-9

    2. 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione

    3. 1-[2-fluoro-6-(trifluoromethyl)benzyl]-6-methylpyrimidine-2,4(1h,3h)-dione

    4. T74u83wsc9

    5. 1-(2-fluoro-6-trifluoromethyl-benzyl)-6-methyl-1h-pyrimidine-2,4-dione

    6. Mfcd12546645

    7. 1-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

    8. 1-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-6-methyl-2,4(1h,3h)-pyrimidinedione

    9. 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-2,4(1h,3h)-pyrimidinedione

    10. 2,4(1h,3h)-pyrimidinedione, 1-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-6-methyl-

    11. 2,4(1h,3h)-pyrimidinedione, 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-

    12. Unii-t74u83wsc9

    13. Schembl1641839

    14. Dtxsid90621905

    15. Zinc35973430

    16. Akos015995198

    17. Ds-7163

    18. Sb18003

    19. Ac-31335

    20. Sy060979

    21. Cs-0161967

    22. A901206

    23. 1-(2-fluoro-6-trifluoromethyl-benzyl)-6-methyl-1h- Pyrimidine-2,4-dione

    24. 1-(2-fluoro-6-trifluoromethylbenzyl)-6-methyl-1h-pyrimidine-2,4-dione

    25. 1-[2-fluoro-6-(trifluoromethyl)benzyl]-6-methylprimidine-2,4(1h,3h)-dione

    26. 1-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-6-methylpyrimidine-2,4(1h,3h)-dione

    2.4 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 302.22 g/mol
    Molecular Formula C13H10F4N2O2
    XLogP32.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count2
    Exact Mass302.06784021 g/mol
    Monoisotopic Mass302.06784021 g/mol
    Topological Polar Surface Area49.4 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity475
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1