
 CHEMBL492677

 44 46  0  0  0  0  0  0  0  0999 V2000
    0.6902   -0.8204    1.9154 C   0  0  0  0  0
    1.1579   -1.4876    0.7025 N   0  0  0  0  0
    0.6690   -0.8055   -0.5162 C   0  0  0  0  0
    1.3403    0.5568   -0.8139 C   0  0  0  0  0
    2.8140    0.4320   -0.8669 N   0  0  0  0  0
    3.3658   -0.2305    0.3342 C   0  0  0  0  0
    2.6396   -1.5621    0.6540 C   0  0  0  0  0
    3.3319   -0.0255   -2.0933 C   0  0  0  0  0
    2.9988    0.6396   -3.2582 C   0  0  0  0  0
    3.5267    0.1874   -4.4485 C   0  0  0  0  0
    4.3366   -0.8740   -4.4920 N   0  0  0  0  0
    4.6397   -1.4463   -3.3249 C   0  0  0  0  0
    4.1738   -1.0679   -2.1321 N   0  0  0  0  0
    5.4501   -2.5672   -3.3557 N   0  0  0  0  0
    3.1915    0.7640   -5.6738 N   0  0  0  0  0
    3.1268    2.2141   -5.7259 C   0  0  0  0  0
    2.8453    2.6752   -7.1344 C   0  0  0  0  0
    1.5428    2.6149   -7.6540 C   0  0  0  0  0
    1.2709    3.0844   -8.9394 C   0  0  0  0  0
    2.2990    3.6073   -9.7210 C   0  0  0  0  0
    3.6002    3.6517   -9.2230 C   0  0  0  0  0
    3.8743    3.1844   -7.9372 C   0  0  0  0  0
    1.0135   -1.3750    2.8030 H   0  0  0  0  0
   -0.4053   -0.8046    1.9409 H   0  0  0  0  0
    1.0455    0.2100    2.0120 H   0  0  0  0  0
   -0.4182   -0.6703   -0.4582 H   0  0  0  0  0
    0.8367   -1.4773   -1.3682 H   0  0  0  0  0
    0.9125    0.9772   -1.7300 H   0  0  0  0  0
    1.0888    1.2749   -0.0243 H   0  0  0  0  0
    4.4481   -0.3907    0.2527 H   0  0  0  0  0
    3.2391    0.4570    1.1800 H   0  0  0  0  0
    2.9048   -2.3072   -0.1061 H   0  0  0  0  0
    3.0218   -1.9640    1.6006 H   0  0  0  0  0
    2.3482    1.4999   -3.2281 H   0  0  0  0  0
    5.2447   -3.1386   -2.5492 H   0  0  0  0  0
    5.3623   -3.0084   -4.2614 H   0  0  0  0  0
    3.7936    0.3489   -6.3817 H   0  0  0  0  0
    4.0608    2.6613   -5.3638 H   0  0  0  0  0
    2.3188    2.5986   -5.0917 H   0  0  0  0  0
    0.7338    2.2046   -7.0526 H   0  0  0  0  0
    0.2574    3.0433   -9.3298 H   0  0  0  0  0
    2.0869    3.9773  -10.7208 H   0  0  0  0  0
    4.4025    4.0544   -9.8360 H   0  0  0  0  0
    4.8942    3.2295   -7.5611 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
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 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
 21 43  1  0  0  0
 22 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL492677

>  <PubChem CID>
25130914

>  <Formula>
C16H22N6

>  <Molecular Weight>
298.394000

>  <IUPAC Name>
4-N-benzyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CCN(CC1)C2=CC(=NC(=N2)N)NCC3=CC=CC=C3

>  <Isomeric SMILES>
CN1CCN(CC1)C2=CC(=NC(=N2)N)NCC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C16H22N6/c1-21-7-9-22(10-8-21)15-11-14(19-16(17)20-15)18-12-13-5-3-2-4-6-13/h2-6,11H,7-10,12H2,1H3,(H3,17,18,19,20)

>  <InChI Key>
GXRZHULPUGZJMQ-UHFFFAOYSA-N

