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    1231930-42-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1231930-42-9, 1h-benzimidazole, 6-(2-chloro-5-fluoro-4-pyrimidinyl)-4-fluoro-2-methyl-1-(1-methylethyl)-, 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-(propan-2-yl)-1h-1,3-benzodiazole, 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole, Mfcd25977328, 6-(2-chloro-5-fluoro-pyrimidin-4-yl)-4-fluoro-1-isopropyl-2-methyl-1h-benzoimidazole
    Molecular Formula
    C15H13ClF2N4
    Molecular Weight
    322.74  g/mol
    InChI Key
    BDVDXNYOCBUMNP-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole
    2.1.2 InChI
    InChI=1S/C15H13ClF2N4/c1-7(2)22-8(3)20-14-10(17)4-9(5-12(14)22)13-11(18)6-19-15(16)21-13/h4-7H,1-3H3
    2.1.3 InChI Key
    BDVDXNYOCBUMNP-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=NC2=C(N1C(C)C)C=C(C=C2F)C3=NC(=NC=C3F)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1231930-42-9

    2. 1h-benzimidazole, 6-(2-chloro-5-fluoro-4-pyrimidinyl)-4-fluoro-2-methyl-1-(1-methylethyl)-

    3. 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-(propan-2-yl)-1h-1,3-benzodiazole

    4. 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole

    5. Mfcd25977328

    6. 6-(2-chloro-5-fluoro-pyrimidin-4-yl)-4-fluoro-1-isopropyl-2-methyl-1h-benzoimidazole

    7. Schembl2514899

    8. Bdvdxnyocbumnp-uhfffaoysa-n

    9. Dtxsid101123650

    10. Amy25497

    11. Bcp14268

    12. Cs-m2091

    13. Akos025404844

    14. Ds-8917

    15. Sb40589

    16. 6-(2-chloro-5-fluoro-4-pyrimidinyl)-4-fluoro-1-isopropyl-2-methylbenzimidazole

    17. Ac-30668

    18. Sy100166

    19. Db-107810

    20. P16605

    21. A890840

    22. 6-(2-chloro-5-fluoro-4-pyrimidinyl)-4-fluoro-2-methyl-1-(1-methylethyl)-1h-benzimidazole

    23. 6-(2-chloro-5-fluoro-pyrimidin-4-yl)-4-fluoro-1-isopropyl-2-methyl-benzimidazole

    24. 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-1-isopropyl-2-methyl-1,3-benzodiazole

    25. 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-(propan-2-yl)-1h-1,3-benzimidazole

    2.3 Create Date
    2014-10-10
    3 Chemical and Physical Properties
    Molecular Weight 322.74 g/mol
    Molecular Formula C15H13ClF2N4
    XLogP33.6
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count2
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area43.6
    Heavy Atom Count22
    Formal Charge0
    Complexity400
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1