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    Chemistry

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    Also known as: 872511-35-8, 4-n-[4-(4-ethylpiperazin-1-yl)phenyl]-6-n-methylpyrimidine-4,6-diamine, N4-[4-(4-ethylpiperazin-1-yl)phenyl]-n6-methylpyrimidine-4,6-diamine, Schembl374708, Dtxsid801160518, Mfcd21648507
    Molecular Formula
    C17H24N6
    Molecular Weight
    312.4  g/mol
    InChI Key
    DYLFXITZFJHFFJ-UHFFFAOYSA-N
    CAS 872511-35-8
    1 2D Structure

    CAS 872511-35-8

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-N-methylpyrimidine-4,6-diamine
    2.1.2 InChI
    InChI=1S/C17H24N6/c1-3-22-8-10-23(11-9-22)15-6-4-14(5-7-15)21-17-12-16(18-2)19-13-20-17/h4-7,12-13H,3,8-11H2,1-2H3,(H2,18,19,20,21)
    2.1.3 InChI Key
    DYLFXITZFJHFFJ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=NC(=C3)NC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 872511-35-8

    2. 4-n-[4-(4-ethylpiperazin-1-yl)phenyl]-6-n-methylpyrimidine-4,6-diamine

    3. N4-[4-(4-ethylpiperazin-1-yl)phenyl]-n6-methylpyrimidine-4,6-diamine

    4. Schembl374708

    5. Dtxsid801160518

    6. Mfcd21648507

    7. Zinc95917553

    8. Sy276877

    9. Cs-0456757

    10. E89294

    11. N-[4-(4-ethyl-piperazin-1-yl)-phenyl]-n'-methyl-pyrimidine-4,6-diamine

    12. N4-[4-(4-ethyl-1-piperazinyl)phenyl]-n6-methyl-4,6-pyrimidinediamine

    2.3 Create Date
    2012-02-06
    3 Chemical and Physical Properties
    Molecular Weight 312.4 g/mol
    Molecular Formula C17H24N6
    XLogP32.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count5
    Exact Mass312.20624479 g/mol
    Monoisotopic Mass312.20624479 g/mol
    Topological Polar Surface Area56.3 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity336
    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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