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    CAS 244768-32-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 244768-32-9, 4-[(4-chloro-2-pyrimidinyl)amino]benzonitrile, Benzonitrile, 4-[(4-chloro-2-pyrimidinyl)amino]-, 4-[(4-chloropyrimidin-2-yl)amino]benzonitrile, 4-(4-chloropyrimidin-2-ylamino)benzonitrile, 4-n[2(4-chloropyrimidinyl)]amino benzonitrile
    Molecular Formula
    C11H7ClN4
    Molecular Weight
    230.65  g/mol
    InChI Key
    QXCHAADSAYQDHL-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[(4-chloropyrimidin-2-yl)amino]benzonitrile
    2.1.2 InChI
    InChI=1S/C11H7ClN4/c12-10-5-6-14-11(16-10)15-9-3-1-8(7-13)2-4-9/h1-6H,(H,14,15,16)
    2.1.3 InChI Key
    QXCHAADSAYQDHL-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1C#N)NC2=NC=CC(=N2)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 244768-32-9

    2. 4-[(4-chloro-2-pyrimidinyl)amino]benzonitrile

    3. Benzonitrile, 4-[(4-chloro-2-pyrimidinyl)amino]-

    4. 4-[(4-chloropyrimidin-2-yl)amino]benzonitrile

    5. 4-(4-chloropyrimidin-2-ylamino)benzonitrile

    6. 4-n[2(4-chloropyrimidinyl)]amino Benzonitrile

    7. 4-[(4-chloro-2-pyrimidinyl)amino]-benzonitrile

    8. 4-(4-chloro-pyrimidin-2-ylamino)benzonitrile

    9. 4-((4-chloro-2-pyrimidinyl)amino)benzonitrile

    10. 4-[(4-chloro-2-pyrimidinyl)amino)benzonitrile

    11. Rilpivirine Chloro Impurity

    12. Ec 607-384-4

    13. Schembl867999

    14. Dtxsid90458374

    15. Bcp23055

    16. Zinc8700528

    17. Cl4549

    18. Mfcd08443699

    19. Akos015917905

    20. He-0022

    21. Ac-27707

    22. Db-050609

    23. A5035

    24. Cs-0006975

    25. Ft-0664940

    26. 4-(4-chloropyrimidin-2-ylamino)-benzonitrile

    27. 4-[(4chloro-2-pyrimidinyl)amino]benzonitrile

    28. 4[(4-chloro-2-pyrimidinyl)amino]benzonitrile

    29. 4-(4-chloro-pyrimidin-2-ylamino)-benzonitrile

    30. 4-n[2(4-chloropyrimidinyl)]-amino Benzonitrile

    31. A1-04830

    32. W-206895

    33. 4-[(4-chloropyrimidin-2-yl)amino]benzonitrile; 4-[(4-chloro-2-pyrimidinyl)amino]-benzonitrile

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 230.65 g/mol
    Molecular Formula C11H7ClN4
    XLogP32.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area61.6
    Heavy Atom Count16
    Formal Charge0
    Complexity266
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1