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    CAS 152460-09-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 152460-09-8, N-(2-methyl-5-nitrophenyl)-4-(3-pyridyl)-2-pyrimidine-amine, N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine, N-(2-methyl-5-nitrophenyl)-4-(3-pyridyl)-2-pyrimidineamine, Chembl20426, 2-methyl-5-nitro-n-[4-(pyridin-3-yl)pyrimidin-2-yl]benzenamine
    Molecular Formula
    C16H13N5O2
    Molecular Weight
    307.31  g/mol
    InChI Key
    OJITWRFPRCHSMX-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine
    2.1.2 InChI
    InChI=1S/C16H13N5O2/c1-11-4-5-13(21(22)23)9-15(11)20-16-18-8-6-14(19-16)12-3-2-7-17-10-12/h2-10H,1H3,(H,18,19,20)
    2.1.3 InChI Key
    OJITWRFPRCHSMX-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=C(C=C1)[N+](=O)[O-])NC2=NC=CC(=N2)C3=CN=CC=C3
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 152460-09-8

    2. N-(2-methyl-5-nitrophenyl)-4-(3-pyridyl)-2-pyrimidine-amine

    3. N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine

    4. N-(2-methyl-5-nitrophenyl)-4-(3-pyridyl)-2-pyrimidineamine

    5. Chembl20426

    6. 2-methyl-5-nitro-n-[4-(pyridin-3-yl)pyrimidin-2-yl]benzenamine

    7. 2-pyrimidinamine, N-(2-methyl-5-nitrophenyl)-4-(3-pyridinyl)-

    8. (2-methyl-4-nitro-phenyl)-(4-pyridin-3-yl-pyrimidin-2-yl)-amine

    9. N-(2-methyl-5-nitrophenyl)-4-(3-pyridyl)-2-pyrimidinamine

    10. Imatinib Related Compound

    11. Schembl1550

    12. Schembl13597737

    13. Dtxsid50443544

    14. Act04899

    15. Bcp12559

    16. Bdbm50287093

    17. Mfcd02179269

    18. Vcc987289

    19. Zinc21298122

    20. Akos015909809

    21. Ac-2148

    22. Sb58381

    23. 112gi008

    24. Ds-14539

    25. Am20050826

    26. Cs-0153572

    27. Ft-0654432

    28. M2584

    29. Vu0549313-1

    30. 460m098

    31. A809314

    32. J-008922

    33. 2-(2-methyl-5-nitroanilino)-4-(3-pyridinyl)pyrimidine

    34. F9995-0184

    35. N-(2-methyl-5-nitrophenyl)-4-(3-pyridyl)-pyrimidine-amine

    36. N-(5-nitro-2-methylphenyl)-4-(3-pyridinyl)-2-pyrimidineamine

    37. (2-methyl-5-nitro-phenyl)-(4-pyridin-3-yl-pyrimidin-2-yl)-amine

    38. N-(2-methyl-5-nitrophenyl)-4- (pyridin-3-yl)pyrimidin-2-amine

    39. N-(2-methyl-5-nitrophenyl)-4-(3-pyridinyl)-2 Pyrimidine Amine

    40. N-(2-methyl-5-nitrophenyl)-4-(3-pyridinyl)-2-pyrimidine Amine

    41. N-(2-methyl-5-nitro-phenyl)-4-(3-pyridyl)pyrimidin-2-amine;n-(2-methyl-5-nitrophenyl)-4-(pyridin-3-yl)pyrimidin-2-amine

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 307.31 g/mol
    Molecular Formula C16H13N5O2
    XLogP32.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count3
    Exact Mass307.10692467 g/mol
    Monoisotopic Mass307.10692467 g/mol
    Topological Polar Surface Area96.5 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity402
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1