
 CHEMBL1644237

 47 49  0  0  0  0  0  0  0  0999 V2000
    1.6503    2.2274   -3.5716 C   0  0  0  0  0
    2.1311    3.5398   -3.8410 O   0  0  0  0  0
    2.9382    4.0894   -2.8829 C   0  0  0  0  0
    3.6674    3.3775   -1.9323 C   0  0  0  0  0
    4.4643    4.0589   -1.0074 C   0  0  0  0  0
    4.5516    5.4587   -1.0300 C   0  0  0  0  0
    3.8291    6.1659   -1.9958 C   0  0  0  0  0
    3.0324    5.4821   -2.9168 C   0  0  0  0  0
    5.4493    6.1847   -0.0526 C   0  0  0  0  0
    6.8526    6.4699   -0.6114 C   0  0  0  0  0
    7.5503    5.2128   -0.8832 N   0  0  0  0  0
    8.9045    5.3170   -1.2357 C   0  0  0  0  0
    9.5193    6.5044   -1.2677 N   0  0  0  0  0
   10.8325    6.4936   -1.5361 C   0  0  0  0  0
   11.5847    5.4048   -1.7482 N   0  0  0  0  0
   10.9415    4.2183   -1.7353 C   0  0  0  0  0
    9.5869    4.1391   -1.4736 C   0  0  0  0  0
   11.7837    3.0209   -1.9535 C   0  0  0  0  0
   11.2582    1.8588   -2.5564 C   0  0  0  0  0
   12.0262    0.6986   -2.7098 C   0  0  0  0  0
   13.3439    0.6715   -2.2654 C   0  0  0  0  0
   13.9000    1.8094   -1.6898 C   0  0  0  0  0
   13.1331    2.9672   -1.5509 C   0  0  0  0  0
   13.7762    4.0430   -0.9930 O   0  0  0  0  0
   11.5343    7.6789   -1.5548 O   0  0  0  0  0
   10.6935    8.8028   -1.7763 C   0  0  0  0  0
    0.9060    1.9812   -4.3354 H   0  0  0  0  0
    1.1547    2.1794   -2.5951 H   0  0  0  0  0
    2.4552    1.4882   -3.6428 H   0  0  0  0  0
    3.6477    2.2943   -1.8922 H   0  0  0  0  0
    5.0310    3.4880   -0.2731 H   0  0  0  0  0
    3.8779    7.2510   -2.0404 H   0  0  0  0  0
    2.4718    6.0402   -3.6627 H   0  0  0  0  0
    5.5275    5.5975    0.8719 H   0  0  0  0  0
    4.9727    7.1312    0.2317 H   0  0  0  0  0
    7.3987    7.0510    0.1417 H   0  0  0  0  0
    6.7829    7.0701   -1.5266 H   0  0  0  0  0
    7.0608    4.6654   -1.5891 H   0  0  0  0  0
    9.0742    3.1891   -1.3977 H   0  0  0  0  0
   10.2359    1.8406   -2.9288 H   0  0  0  0  0
   11.5918   -0.1829   -3.1749 H   0  0  0  0  0
   13.9410   -0.2294   -2.3748 H   0  0  0  0  0
   14.9322    1.8031   -1.3500 H   0  0  0  0  0
   13.2046    4.8258   -1.1493 H   0  0  0  0  0
   11.3329    9.6879   -1.8537 H   0  0  0  0  0
   10.0076    8.9647   -0.9377 H   0  0  0  0  0
   10.1438    8.7064   -2.7199 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 25  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 24 44  1  0  0  0
 25 26  1  0  0  0
 26 45  1  0  0  0
 26 46  1  0  0  0
 26 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1644237

>  <PubChem CID>
135509970

>  <Formula>
C20H21N3O3

>  <Molecular Weight>
351.406000

>  <IUPAC Name>
2-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenol

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)CCNC2=NC(=NC(=C2)C3=CC=CC=C3O)OC

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CCNC2=NC(=NC(=C2)C3=CC=CC=C3O)OC

>  <InChI Std. ID>
InChI=1S/C20H21N3O3/c1-25-15-9-7-14(8-10-15)11-12-21-19-13-17(22-20(23-19)26-2)16-5-3-4-6-18(16)24/h3-10,13,24H,11-12H2,1-2H3,(H,21,22,23)

>  <InChI Key>
AAYUCSUEYKDIEG-UHFFFAOYSA-N

