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    CAS 189956-45-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 189956-45-4, 4-[(4-hydroxy-2-pyrimidinyl)amino]benzonitrile, 4-(4-hydroxypyrimidin-2-ylamino)benzonitrile, 4-[(6-oxo-1h-pyrimidin-2-yl)amino]benzonitrile, Benzonitrile, 4-[(1,4-dihydro-4-oxo-2-pyrimidinyl)amino]-, 4-[(1,4-dihydro-4-oxo-2-pyrimidinyl)amino]benzonitrile
    Molecular Formula
    C11H8N4O
    Molecular Weight
    212.21  g/mol
    InChI Key
    BBNOJNASJQRRSH-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[(6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile
    2.1.2 InChI
    InChI=1S/C11H8N4O/c12-7-8-1-3-9(4-2-8)14-11-13-6-5-10(16)15-11/h1-6H,(H2,13,14,15,16)
    2.1.3 InChI Key
    BBNOJNASJQRRSH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1C#N)NC2=NC=CC(=O)N2
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 189956-45-4

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

    3. 4-(4-hydroxypyrimidin-2-ylamino)benzonitrile

    4. 4-[(6-oxo-1h-pyrimidin-2-yl)amino]benzonitrile

    5. Benzonitrile, 4-[(1,4-dihydro-4-oxo-2-pyrimidinyl)amino]-

    6. 4-[(1,4-dihydro-4-oxo-2-pyrimidinyl)amino]benzonitrile

    7. 4-[(4-oxo-1,4-dihydropyrimidin-2-yl)amino]benzonitrile

    8. 4-((4-hydroxypyrimidin-2-yl)amino)benzonitrile

    9. 4-[(4-hydroxy-pyrimidin-2-yl)amino]-benzonitrile

    10. Ec 606-195-4

    11. Rilpivirine Hydroxy Impurity

    12. Schembl384215

    13. 4-[(6-oxo-1,6-dihydropyrimidin-2-yl)amino]benzonitrile

    14. Amy3468

    15. Dtxsid40444368

    16. Bcp04530

    17. Zinc8700471

    18. Mfcd17018923

    19. Akos015917879

    20. Akos015994026

    21. He-0007

    22. Sb58158

    23. Ft-0687617

    24. Nhn[2(4-hydroxypyrimidinyl)]aminobenzonitrile

    25. F11766

    26. 4-[(4-hydroxy-2-pyrimidinyl)amino]-benzonitrile

    27. 956n454

    28. 4-(4-oxo-1,4-dihydropyrimidin-2-ylamino) Benzonitrile

    29. 4-[(1,4-dihydro4-oxo-2-pyrimidinyl)amino]benzonitrile

    30. 4-[(6-oxo-1,6-dihydro-2-pyrimidinyl)amino]benzonitrile

    31. 4[(1,4-dihydro-4-oxo-2-pyrimidinyl)amino]benzonitrile

    32. P-(4-oxo-1h-pyrimidin-2-ylamino)benzonitrile; 4-[(4-hydroxy-2-pyrimidinyl)amino]benzonitrile; 4-[(6-oxo-1,6-dihydropyrimidin-2-yl)amino]benzonitrile; 4-[(1,4-dihydro-4-oxo-2-pyrimidinyl) Amino] Benzonitrile

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 212.21 g/mol
    Molecular Formula C11H8N4O
    XLogP30.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count2
    Exact Mass212.06981089 g/mol
    Monoisotopic Mass212.06981089 g/mol
    Topological Polar Surface Area77.3 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity382
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1