
 CHEMBL492288

 39 41  0  0  0  0  0  0  0  0999 V2000
   -0.0089   -0.0488   -1.1260 C   0  0  0  0  0
    1.0660   -0.8019   -0.4843 N   0  0  0  0  0
    1.2874   -2.1041   -1.1456 C   0  0  0  0  0
    1.9541   -2.0390   -2.5412 C   0  0  0  0  0
    3.2082   -1.2570   -2.4916 N   0  0  0  0  0
    3.0402    0.0729   -1.8636 C   0  0  0  0  0
    2.3397   -0.0476   -0.4885 C   0  0  0  0  0
    3.9229   -1.2114   -3.7072 C   0  0  0  0  0
    4.3489   -0.0312   -4.1859 N   0  0  0  0  0
    5.0193   -0.0240   -5.3393 C   0  0  0  0  0
    5.3397   -1.1045   -6.0473 N   0  0  0  0  0
    4.9466   -2.2942   -5.5545 C   0  0  0  0  0
    4.2329   -2.3829   -4.3737 C   0  0  0  0  0
    5.3103   -3.4815   -6.3592 C   0  0  0  0  0
    5.4311   -3.3921   -7.7598 C   0  0  0  0  0
    5.7465   -4.5090   -8.5428 C   0  0  0  0  0
    5.9522   -5.7426   -7.9336 C   0  0  0  0  0
    5.8552   -5.8639   -6.5506 C   0  0  0  0  0
    5.5415   -4.7416   -5.7741 C   0  0  0  0  0
    6.4093   -7.4076   -9.0882 I   0  0  0  0  0
    5.4650    1.1961   -5.8096 N   0  0  0  0  0
   -0.1863    0.8909   -0.5910 H   0  0  0  0  0
   -0.9471   -0.6137   -1.0808 H   0  0  0  0  0
    0.1911    0.1904   -2.1752 H   0  0  0  0  0
    0.3411   -2.6545   -1.2178 H   0  0  0  0  0
    1.9277   -2.7063   -0.4867 H   0  0  0  0  0
    2.1395   -3.0731   -2.8503 H   0  0  0  0  0
    1.2626   -1.5954   -3.2687 H   0  0  0  0  0
    4.0196    0.5393   -1.6960 H   0  0  0  0  0
    2.4539    0.7347   -2.5144 H   0  0  0  0  0
    3.0256   -0.5539    0.2041 H   0  0  0  0  0
    2.1828    0.9534   -0.0681 H   0  0  0  0  0
    3.9317   -3.3422   -3.9782 H   0  0  0  0  0
    5.2691   -2.4356   -8.2561 H   0  0  0  0  0
    5.8240   -4.3942   -9.6204 H   0  0  0  0  0
    6.0228   -6.8184   -6.0589 H   0  0  0  0  0
    5.4963   -4.8692   -4.6945 H   0  0  0  0  0
    6.2796    1.0476   -6.3895 H   0  0  0  0  0
    5.5678    1.8320   -5.0310 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 21  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 33  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 17  2  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
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 19 37  1  0  0  0
 21 38  1  0  0  0
 21 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL492288

>  <PubChem CID>
25131231

>  <Formula>
C15H18IN5

>  <Molecular Weight>
395.248000

>  <IUPAC Name>
4-(4-iodophenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCN(CC1)C2=NC(=NC(=C2)C3=CC=C(C=C3)I)N

>  <Isomeric SMILES>
CN1CCN(CC1)C2=NC(=NC(=C2)C3=CC=C(C=C3)I)N

>  <InChI Std. ID>
InChI=1S/C15H18IN5/c1-20-6-8-21(9-7-20)14-10-13(18-15(17)19-14)11-2-4-12(16)5-3-11/h2-5,10H,6-9H2,1H3,(H2,17,18,19)

>  <InChI Key>
BAYLIQRBSWHOFX-UHFFFAOYSA-N

