
 CHEMBL494724

 43 45  0  0  0  0  0  0  0  0999 V2000
    1.0614   -0.3613    0.0975 C   0  0  0  0  0
    1.7632   -1.6370    0.2286 N   0  0  0  0  0
    1.4385   -2.5545   -0.8876 C   0  0  0  0  0
    2.0738   -2.2005   -2.2559 C   0  0  0  0  0
    3.5363   -2.0166   -2.1197 N   0  0  0  0  0
    3.8835   -1.0386   -1.0661 C   0  0  0  0  0
    3.2319   -1.4456    0.2765 C   0  0  0  0  0
    4.1228   -1.7001   -3.3668 C   0  0  0  0  0
    4.5159   -0.4441   -3.6293 N   0  0  0  0  0
    5.0400   -0.2023   -4.8298 C   0  0  0  0  0
    5.2578   -1.1179   -5.7709 N   0  0  0  0  0
    4.8936   -2.3869   -5.4931 C   0  0  0  0  0
    4.2967   -2.7139   -4.2913 C   0  0  0  0  0
    5.1843   -3.3794   -6.5506 C   0  0  0  0  0
    5.4663   -4.7271   -6.2578 C   0  0  0  0  0
    5.7523   -5.6608   -7.2632 C   0  0  0  0  0
    5.7648   -5.2523   -8.5944 C   0  0  0  0  0
    5.4956   -3.9222   -8.9144 C   0  0  0  0  0
    5.2108   -3.0000   -7.9044 C   0  0  0  0  0
    6.0031   -6.9268   -6.8081 O   0  0  0  0  0
    6.3050   -7.9136   -7.7867 C   0  0  0  0  0
    5.4344    1.0929   -5.1030 N   0  0  0  0  0
    1.2975    0.2910    0.9456 H   0  0  0  0  0
   -0.0221   -0.5210    0.1206 H   0  0  0  0  0
    1.3043    0.1781   -0.8232 H   0  0  0  0  0
    0.3504   -2.6372   -0.9996 H   0  0  0  0  0
    1.7823   -3.5568   -0.5992 H   0  0  0  0  0
    1.8514   -3.0189   -2.9517 H   0  0  0  0  0
    1.6089   -1.2895   -2.6555 H   0  0  0  0  0
    4.9718   -1.0162   -0.9269 H   0  0  0  0  0
    3.5552   -0.0264   -1.3341 H   0  0  0  0  0
    3.6795   -2.3921    0.6084 H   0  0  0  0  0
    3.4888   -0.7099    1.0484 H   0  0  0  0  0
    3.9877   -3.7237   -4.0572 H   0  0  0  0  0
    5.4909   -5.0731   -5.2264 H   0  0  0  0  0
    5.9850   -5.9386   -9.4048 H   0  0  0  0  0
    5.5103   -3.5978   -9.9519 H   0  0  0  0  0
    5.0071   -1.9662   -8.1815 H   0  0  0  0  0
    6.4740   -8.8607   -7.2653 H   0  0  0  0  0
    7.2228   -7.6637   -8.3294 H   0  0  0  0  0
    5.4650   -8.0578   -8.4743 H   0  0  0  0  0
    6.1705    1.0732   -5.7952 H   0  0  0  0  0
    5.6327    1.5685   -4.2342 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
 10 11  2  0  0  0
 10 22  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 34  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 18 19  2  0  0  0
 18 37  1  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 21 39  1  0  0  0
 21 40  1  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL494724

>  <PubChem CID>
25131229

>  <Formula>
C16H21N5O

>  <Molecular Weight>
299.378000

>  <IUPAC Name>
4-(3-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C16H21N5O/c1-20-6-8-21(9-7-20)15-11-14(18-16(17)19-15)12-4-3-5-13(10-12)22-2/h3-5,10-11H,6-9H2,1-2H3,(H2,17,18,19)

>  <InChI Key>
JNBIWTQSSTVWAN-UHFFFAOYSA-N

