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    CAS 865758-96-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 865758-96-9, 2-[(6-chloro-3,4-dihydro-3-methyl-2,4-dioxo-1(2h)-pyrimidinyl)methyl]benzonitrile, 2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile, Alogliptin impurity 09, 2-((6-chloro-3,4-dihydro-3-methyl-2,4-dioxopyrimidin-1(2h)-yl)methyl)benzonitrile, 2-((6-chloro-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h) -yl)methyl)benzonitrile
    Molecular Formula
    C13H10ClN3O2
    Molecular Weight
    275.69  g/mol
    InChI Key
    BVUJISIVAHYNLI-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
    2.1.2 InChI
    InChI=1S/C13H10ClN3O2/c1-16-12(18)6-11(14)17(13(16)19)8-10-5-3-2-4-9(10)7-15/h2-6H,8H2,1H3
    2.1.3 InChI Key
    BVUJISIVAHYNLI-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 865758-96-9

    2. 2-[(6-chloro-3,4-dihydro-3-methyl-2,4-dioxo-1(2h)-pyrimidinyl)methyl]benzonitrile

    3. 2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile

    4. Alogliptin Impurity 09

    5. 2-((6-chloro-3,4-dihydro-3-methyl-2,4-dioxopyrimidin-1(2h)-yl)methyl)benzonitrile

    6. 2-((6-chloro-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h) -yl)methyl)benzonitrile

    7. 2-((6-chloro-3,4-dihydro-3-methyl-2,4-dioxo-1(2h)-pyrimidinyl)methyl)benzonitrile

    8. Schembl389683

    9. Alogliptin Related Compound 28

    10. Dtxsid10463107

    11. Bcp08889

    12. Cs-m2296

    13. Mfcd11558902

    14. Zinc40433892

    15. Akos015999478

    16. Ab64299

    17. Benzonitrile,2-[(6-chloro-3,4-dihydro-3-methyl-2,4-dioxo-1(2h)-pyrimidinyl)methyl]-

    18. Ac-25788

    19. As-19917

    20. Db-076686

    21. Am20090701

    22. Ft-0664651

    23. F20414

    24. A852271

    25. 2-(6-chloro-3-methyl-2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-ylmethyl)-benzonitrile

    26. 2-[6-chloro-3-methyl-2,4-dioxo-3,4-dihydropyrimidine-1(2h)-ylmethyl]benzonitrile

    27. Benzonitrile, 2-[(6-chloro-3,4-dihydro-3-methyl-2,4-dioxo-1(2h)-pyrimidinyl)methyl]-

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 275.69 g/mol
    Molecular Formula C13H10ClN3O2
    XLogP31.4
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count2
    Exact Mass275.0461543 g/mol
    Monoisotopic Mass275.0461543 g/mol
    Topological Polar Surface Area64.4 Ų
    Heavy Atom Count19
    Formal Charge0
    Complexity480
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1