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    CAS 1150560-54-5

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 1150560-54-5, 1-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-5-iodo-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione, 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-iodo-6-methylpyrimidine-2,4-dione, 1-[2-fluoro-6-(trifluoromethyl)benzyl]-5-iodo-6-methylpyrimidine-2,4(1h,3h)-dione, Mfcd19441362, 1-(2-fluoro-6-trifluoromethyl-benzyl)-5-iodo-6-methyl-1h-pyrimidine-2,4-dione
    Molecular Formula
    C13H9F4IN2O2
    Molecular Weight
    428.12  g/mol
    InChI Key
    TZBUKGISILNJCR-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-iodo-6-methylpyrimidine-2,4-dione
    2.1.2 InChI
    InChI=1S/C13H9F4IN2O2/c1-6-10(18)11(21)19-12(22)20(6)5-7-8(13(15,16)17)3-2-4-9(7)14/h2-4H,5H2,1H3,(H,19,21,22)
    2.1.3 InChI Key
    TZBUKGISILNJCR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C(=O)NC(=O)N1CC2=C(C=CC=C2F)C(F)(F)F)I
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1150560-54-5

    2. 1-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-5-iodo-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

    3. 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-iodo-6-methylpyrimidine-2,4-dione

    4. 1-[2-fluoro-6-(trifluoromethyl)benzyl]-5-iodo-6-methylpyrimidine-2,4(1h,3h)-dione

    5. Mfcd19441362

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

    7. 1-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl-5-iodo-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

    8. Schembl1642571

    9. Dtxsid60654866

    10. Amy16487

    11. Zinc35653305

    12. Akos022172998

    13. Sb18004

    14. 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-iodo-6-methyl-2,4(1h,3h)-pyrimidinedione

    15. Ac-31342

    16. As-52955

    17. Da-15248

    18. Sy060980

    19. Cs-0052664

    20. Ft-0729112

    21. P15908

    22. A901207

    23. 1-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-5-iodo-6-methylpyrimidine-2,4(1h,3h)-dione

    2.3 Create Date
    2009-06-08
    3 Chemical and Physical Properties
    Molecular Weight 428.12 g/mol
    Molecular Formula C13H9F4IN2O2
    XLogP32.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count2
    Exact Mass427.96449 g/mol
    Monoisotopic Mass427.96449 g/mol
    Topological Polar Surface Area49.4 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity521
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1