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    CAS 1197953-49-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1197953-49-3, 2,5-dichloro-n-(2-(dimethylphosphoryl)phenyl)pyrimidin-4-amine, Mfcd29477700, 2,5-dichloro-n-(2-dimethylphosphorylphenyl)pyrimidin-4-amine, 2,5-dichloro-n-[2-(dimethylphosphoryl)phenyl]pyrimidin-4-amine, 2,5-dichloro-n-(2-(dimethylphosphoryl)phenyl) pyrimidin-4-amine
    Molecular Formula
    C12H12Cl2N3OP
    Molecular Weight
    316.12  g/mol
    InChI Key
    XIKUAKVCJMVXCI-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2,5-dichloro-N-(2-dimethylphosphorylphenyl)pyrimidin-4-amine
    2.1.2 InChI
    InChI=1S/C12H12Cl2N3OP/c1-19(2,18)10-6-4-3-5-9(10)16-11-8(13)7-15-12(14)17-11/h3-7H,1-2H3,(H,15,16,17)
    2.1.3 InChI Key
    XIKUAKVCJMVXCI-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CP(=O)(C)C1=CC=CC=C1NC2=NC(=NC=C2Cl)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1197953-49-3

    2. 2,5-dichloro-n-(2-(dimethylphosphoryl)phenyl)pyrimidin-4-amine

    3. Mfcd29477700

    4. 2,5-dichloro-n-(2-dimethylphosphorylphenyl)pyrimidin-4-amine

    5. 2,5-dichloro-n-[2-(dimethylphosphoryl)phenyl]pyrimidin-4-amine

    6. 2,5-dichloro-n-(2-(dimethylphosphoryl)phenyl) Pyrimidin-4-amine

    7. (2-((2,5-dichloropyrimidin-4-yl)amino)phenyl)dimethylphosphineoxide

    8. Schembl11916362

    9. 4-(orthodimethylphosphinylanilino)-5-chloro-2-chloropyrimidine

    10. Bcp13209

    11. Xxb95349

    12. 4-pyrimidinamine, 2,5-dichloro-n-[2-(dimethylphosphinyl)phenyl]-

    13. Akos026674001

    14. Zinc148723392

    15. Am10827

    16. Sb58241

    17. As-71811

    18. Sy243433

    19. Db-103979

    20. Cs-0028081

    21. A857247

    22. [2-[(2,5-dichloro-4-pyrimidinyl)amino]phenyl]dimethylphosphine Oxide

    23. 2,5-dichloro-n-(2-(dimethylphosphoryl)phenyl)pyrimidin-4-amine;(2-((2,5-dichloropyrimidin-4-yl)amino)phenyl)dimethylphosphine Oxide

    2.3 Create Date
    2015-02-13
    3 Chemical and Physical Properties
    Molecular Weight 316.12 g/mol
    Molecular Formula C12H12Cl2N3OP
    XLogP33.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count3
    Exact Mass315.0095044 g/mol
    Monoisotopic Mass315.0095044 g/mol
    Topological Polar Surface Area54.9 Ų
    Heavy Atom Count19
    Formal Charge0
    Complexity352
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1