
 CHEMBL1644243

 61 63  0  0  0  0  0  0  0  0999 V2000
    1.4079    2.2354    1.6114 C   0  0  0  0  0
    2.7203    2.6382    0.9624 C   0  0  0  0  0
    3.5525    1.4823    0.8730 O   0  0  0  0  0
    4.8371    1.7757    0.4608 C   0  0  0  0  0
    5.1456    3.0302    0.1069 N   0  0  0  0  0
    6.4344    3.2713   -0.1968 C   0  0  0  0  0
    7.3901    2.2755   -0.1215 C   0  0  0  0  0
    6.9686    0.9989    0.2004 C   0  0  0  0  0
    5.6874    0.7431    0.4933 N   0  0  0  0  0
    7.9429    0.0002    0.3444 N   0  0  0  0  0
    7.4788   -1.3859    0.2247 C   0  0  0  0  0
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   11.1403   -2.5373   -2.0315 C   0  0  0  0  0
   11.3708   -1.6612   -3.1027 C   0  0  0  0  0
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    9.0451   -0.9300   -2.9864 C   0  0  0  0  0
   12.6337   -1.5475   -3.6220 O   0  0  0  0  0
   12.7081   -1.3452   -5.0298 C   0  0  0  0  0
   12.0177   -3.3896   -1.4138 O   0  0  0  0  0
   13.3620   -3.4384   -1.8646 C   0  0  0  0  0
    6.7513    4.6598   -0.5865 C   0  0  0  0  0
    7.7836    4.9659   -1.4893 C   0  0  0  0  0
    8.1020    6.2884   -1.8397 C   0  0  0  0  0
    7.3421    7.3474   -1.3239 C   0  0  0  0  0
    6.3115    7.0603   -0.4232 C   0  0  0  0  0
    6.0208    5.7383   -0.0656 C   0  0  0  0  0
    7.6509    8.6259   -1.7020 O   0  0  0  0  0
    6.5633    9.5427   -1.7583 C   0  0  0  0  0
    9.1335    6.3718   -2.7410 O   0  0  0  0  0
    9.9592    7.5269   -2.6554 C   0  0  0  0  0
    0.7183    3.0837    1.6497 H   0  0  0  0  0
    1.5797    1.8775    2.6323 H   0  0  0  0  0
    0.9356    1.4171    1.0593 H   0  0  0  0  0
    3.1856    3.4162    1.5816 H   0  0  0  0  0
    2.5211    3.0313   -0.0418 H   0  0  0  0  0
    8.4369    2.4786   -0.3028 H   0  0  0  0  0
    8.7452    0.1671   -0.2569 H   0  0  0  0  0
    6.4994   -1.5421    0.6910 H   0  0  0  0  0
    8.1769   -2.0135    0.7903 H   0  0  0  0  0
    6.7308   -1.2332   -1.8081 H   0  0  0  0  0
    7.0738   -2.8771   -1.2961 H   0  0  0  0  0
    9.6919   -3.2955   -0.6409 H   0  0  0  0  0
   10.4692   -0.1391   -4.3647 H   0  0  0  0  0
    8.2536   -0.2852   -3.3640 H   0  0  0  0  0
   13.7404   -1.5381   -5.3370 H   0  0  0  0  0
   12.4769   -0.3086   -5.2910 H   0  0  0  0  0
   12.0609   -2.0430   -5.5712 H   0  0  0  0  0
   13.8676   -2.4796   -1.7147 H   0  0  0  0  0
   13.4217   -3.7800   -2.9025 H   0  0  0  0  0
   13.8872   -4.1780   -1.2517 H   0  0  0  0  0
    8.3648    4.1697   -1.9504 H   0  0  0  0  0
    5.7190    7.8478    0.0313 H   0  0  0  0  0
    5.2100    5.5536    0.6382 H   0  0  0  0  0
    6.9045   10.4289   -2.3024 H   0  0  0  0  0
    6.2698    9.8651   -0.7545 H   0  0  0  0  0
    5.7111    9.1227   -2.3035 H   0  0  0  0  0
   10.1820    7.7991   -1.6181 H   0  0  0  0  0
    9.5169    8.3615   -3.2066 H   0  0  0  0  0
   10.9095    7.2879   -3.1435 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 23  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
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 13 14  2  0  0  0
 13 18  1  0  0  0
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 27 28  2  0  0  0
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 29 30  1  0  0  0
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 31 32  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1644243

>  <PubChem CID>
11597347

>  <Formula>
C24H29N3O5

>  <Molecular Weight>
439.512000

>  <IUPAC Name>
6-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethoxypyrimidin-4-amine

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCOC1=NC(=CC(=N1)NCCC2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC

>  <Isomeric SMILES>
CCOC1=NC(=CC(=N1)NCCC2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC

>  <InChI Std. ID>
InChI=1S/C24H29N3O5/c1-6-32-24-26-18(17-8-10-20(29-3)22(14-17)31-5)15-23(27-24)25-12-11-16-7-9-19(28-2)21(13-16)30-4/h7-10,13-15H,6,11-12H2,1-5H3,(H,25,26,27)

>  <InChI Key>
BBOUWWHFYOBFNA-UHFFFAOYSA-N

