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    CAS 1004-38-2

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1004-38-2, Pyrimidine-2,4,6-triamine, 2,4,6-pyrimidinetriamine, Pyrimidine-2,4,6-triyltriamine, Mfcd00006100, Pyrimidine, 2,4,6-triamino-
    Molecular Formula
    C4H7N5
    Molecular Weight
    125.13  g/mol
    InChI Key
    JTTIOYHBNXDJOD-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    pyrimidine-2,4,6-triamine
    2.1.2 InChI
    InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)
    2.1.3 InChI Key
    JTTIOYHBNXDJOD-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=C(N=C(N=C1N)N)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1004-38-2

    2. Pyrimidine-2,4,6-triamine

    3. 2,4,6-pyrimidinetriamine

    4. Pyrimidine-2,4,6-triyltriamine

    5. Mfcd00006100

    6. Pyrimidine, 2,4,6-triamino-

    7. Chebi:39857

    8. 2,4,6-triamino Pyrimidine

    9. Chembl571518

    10. Tap

    11. Triamino Pyrimidine

    12. 3ay

    13. Einecs 213-720-7

    14. Nsc 26493

    15. Aaat

    16. 2,6-pyrimidinetriamine

    17. 2,6-triaminopyrimidine

    18. Ai3-60016

    19. Epitope Id:119697

    20. Schembl96485

    21. Dtxsid3061394

    22. 2,4,6-triaminopyrimidin-1-ium

    23. 2,4,6-triaminopyrimidine, 97%

    24. Nsc26493

    25. Zinc1511101

    26. Bdbm50303515

    27. Nsc-26493

    28. Stl510740

    29. (4,6-diamino-pyrimidin-2-yl)-amine

    30. Akos000120081

    31. Cs-w013516

    32. Sb57795

    33. Ac-22831

    34. As-10864

    35. Sy030507

    36. Db-015911

    37. Am20070647

    38. Ft-0609835

    39. T0834

    40. 004t382

    41. A800202

    42. W-108962

    43. Q27120379

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 125.13 g/mol
    Molecular Formula C4H7N5
    XLogP3-0.8
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count0
    Exact Mass125.07014524 g/mol
    Monoisotopic Mass125.07014524 g/mol
    Topological Polar Surface Area104 Ų
    Heavy Atom Count9
    Formal Charge0
    Complexity85
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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