
 CHEMBL1644256

 52 55  0  0  0  0  0  0  0  0999 V2000
    2.3057    3.3486   -5.7284 C   0  0  0  0  0
    1.9812    4.4341   -4.8672 O   0  0  0  0  0
    3.0363    5.1744   -4.4099 C   0  0  0  0  0
    4.2882    5.2693   -5.0172 C   0  0  0  0  0
    5.2879    6.0678   -4.4472 C   0  0  0  0  0
    5.0473    6.7810   -3.2653 C   0  0  0  0  0
    3.7782    6.7014   -2.6793 C   0  0  0  0  0
    2.7828    5.9059   -3.2500 C   0  0  0  0  0
    6.1325    7.6355   -2.6432 C   0  0  0  0  0
    6.5618    7.1635   -1.2440 C   0  0  0  0  0
    7.2135    5.8496   -1.2692 N   0  0  0  0  0
    8.5778    5.8323   -1.5945 C   0  0  0  0  0
    9.2615    6.9748   -1.7186 N   0  0  0  0  0
   10.5761    6.8784   -1.9452 C   0  0  0  0  0
   11.2648    5.7373   -2.0778 N   0  0  0  0  0
   10.5653    4.5939   -1.9527 C   0  0  0  0  0
    9.2069    4.6051   -1.6903 C   0  0  0  0  0
   11.3455    3.3462   -2.1051 C   0  0  0  0  0
   10.7775    2.1752   -2.6472 C   0  0  0  0  0
   11.5111    0.9821   -2.7798 C   0  0  0  0  0
   12.8478    0.9674   -2.3702 C   0  0  0  0  0
   13.4415    2.1157   -1.8486 C   0  0  0  0  0
   12.6960    3.2900   -1.7198 C   0  0  0  0  0
   10.8808   -0.2041   -3.3374 C   0  0  0  0  0
    9.8042   -0.4567   -4.1594 C   0  0  0  0  0
    9.6383   -1.8071   -4.3322 N   0  0  0  0  0
   10.6125   -2.3237   -3.6161 C   0  0  0  0  0
   11.4137   -1.4197   -2.9887 O   0  0  0  0  0
   11.2286    8.0891   -2.0465 O   0  0  0  0  0
   12.6340    7.9520   -2.2001 C   0  0  0  0  0
    1.3954    2.7609   -5.8797 H   0  0  0  0  0
    3.0547    2.6926   -5.2737 H   0  0  0  0  0
    2.6360    3.7068   -6.7078 H   0  0  0  0  0
    4.5103    4.7510   -5.9435 H   0  0  0  0  0
    6.2561    6.1340   -4.9409 H   0  0  0  0  0
    3.5488    7.2584   -1.7737 H   0  0  0  0  0
    1.8025    5.8505   -2.7825 H   0  0  0  0  0
    5.7522    8.6627   -2.5747 H   0  0  0  0  0
    7.0022    7.6772   -3.3102 H   0  0  0  0  0
    5.6826    7.0772   -0.5954 H   0  0  0  0  0
    7.1989    7.9195   -0.7686 H   0  0  0  0  0
    6.6907    5.1820   -1.8311 H   0  0  0  0  0
    8.6469    3.6921   -1.5337 H   0  0  0  0  0
    9.7411    2.1904   -2.9768 H   0  0  0  0  0
   13.4444    0.0616   -2.4645 H   0  0  0  0  0
   14.4840    2.0984   -1.5421 H   0  0  0  0  0
   13.1798    4.1728   -1.3055 H   0  0  0  0  0
    9.1454    0.2570   -4.6350 H   0  0  0  0  0
   10.8502   -3.3663   -3.4661 H   0  0  0  0  0
   13.0648    8.9573   -2.2419 H   0  0  0  0  0
   12.8839    7.4454   -3.1389 H   0  0  0  0  0
   13.0822    7.4360   -1.3433 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  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 34  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  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 29  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 49  1  0  0  0
 29 30  1  0  0  0
 30 50  1  0  0  0
 30 51  1  0  0  0
 30 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1644256

>  <PubChem CID>
53324534

>  <Formula>
C23H22N4O3

>  <Molecular Weight>
402.454000

>  <IUPAC Name>
2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[3-(1,3-oxazol-5-yl)phenyl]pyrimidin-4-amine

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=C(C=C1)CCNC2=NC(=NC(=C2)C3=CC(=CC=C3)C4=CN=CO4)OC

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CCNC2=NC(=NC(=C2)C3=CC(=CC=C3)C4=CN=CO4)OC

>  <InChI Std. ID>
InChI=1S/C23H22N4O3/c1-28-19-8-6-16(7-9-19)10-11-25-22-13-20(26-23(27-22)29-2)17-4-3-5-18(12-17)21-14-24-15-30-21/h3-9,12-15H,10-11H2,1-2H3,(H,25,26,27)

>  <InChI Key>
BPCFBUPFVULQSB-UHFFFAOYSA-N

