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ethyl 3-(2-((5-chloro-1,6-dihydro-1-isopropyl-2-methyl-6-oxopyrimidin-4-yloxy)methyl)phenyl)propanoate
ethyl 3-(2-((5-chloro-1,6-dihydro-1-isopropyl-2-methyl-6-oxopyrimidin-4-yloxy)methyl)phenyl)propanoate
ID: BP-11944
Supplier:BroadPharm

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SMILES:c1(c(cccc1)CCC(=O)OCC)COc1c(c(=O)n(c(n1)C)C(C)C)Cl	
FORMULA: C20H25ClN2O4
MASS: 392.8765
EXACT MASS: 392.1502850
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    1.0392     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   C   7    0.6000     1.0392     1.5874     1.8000     1.5874     1.0392 
   O   8    1.0392     1.2000     1.8000     2.1633     2.0784     1.5874 
   C   9    1.5874     1.8000     2.4000     2.7495     2.6153     2.0784 
   C  10    1.8000     2.1633     2.7495     3.0000     2.7495     2.1633 
   C  11    2.4000     2.7495     3.3407     3.6000     3.3407     2.7495 
   N  12    2.7495     3.0000     3.6000     3.9345     3.7470     3.1749 
   C  13    2.6153     2.7495     3.3407     3.7470     3.6496     3.1177 
   N  14    2.0784     2.1633     2.7495     3.1749     3.1177     2.6153 
   C  15    3.3407     3.6000     4.2000     4.5299     4.3267     3.7470 
   C  16    3.5990     3.9332     4.5287     4.7990     4.5291     3.9337 
   C  17    3.7455     3.9332     4.5287     4.9098     4.7608     4.1984 
  Cl  18    1.5879     2.0785     2.6156     2.7503     2.4011     1.8011 
   O  19    2.7482     3.1734     3.7455     3.9332     3.5990     2.9990 
   C  20    3.0249     3.0596     3.6259     4.0894     4.0635     3.5673 
   C  21    0.9520     0.6001     1.1087     1.6263     1.7863     1.5238 
   C  22    1.5237     1.0392     1.3277     1.9202     2.2201     2.0606 
   C  23    1.9870     1.5875     1.9267     2.5164     2.7857     2.5629 
   O  24    2.5385     2.0785     2.3078     2.9078     3.2525     3.0940 
   O  25    2.0389     1.7990     2.2630     2.8155     2.9745     2.6387 
   C  26    3.0940     2.6626     2.9078     3.5077     3.8455     3.6636 
   C  27    3.2517     2.9067     3.2453     3.8393     4.1067     3.8447 

              C   7      O   8      C   9      C  10      C  11      N  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    0.6000     0.0000 
   C   9    1.0392     0.6000     0.0000 
   C  10    1.2000     1.0392     0.6000     0.0000 
   C  11    1.8000     1.5874     1.0392     0.6000     0.0000 
   N  12    2.1633     1.8000     1.2000     1.0392     0.6000     0.0000 
   C  13    2.0784     1.5874     1.0392     1.2000     1.0392     0.6000 
   N  14    1.5874     1.0392     0.6000     1.0392     1.2000     1.0392 
   C  15    2.7495     2.4000     1.8000     1.5874     1.0392     0.6000 
   C  16    2.9990     2.7482     2.1619     1.7990     1.1990     1.0375 
   C  17    3.1734     2.7482     2.1619     2.0767     1.5855     1.0375 
  Cl  18    1.0393     1.1990     1.0374     0.5979     1.0374     1.5854 
   O  19    2.1619     2.0767     1.5855     1.0375     0.5979     1.0374 
   C  20    2.5384     1.9870     1.5238     1.7863     1.6262     1.1087 
   C  21    1.0570     0.8842     1.4396     1.9233     2.4637     2.6104 
   C  22    1.6489     1.3691     1.8307     2.3819     2.8689     2.9096 
   C  23    1.9586     1.5153     1.8067     2.4026     2.7965     2.7130 
   O  24    2.5531     2.1140     2.3714     2.9710     3.3259     3.1768 
   O  25    1.8308     1.2753     1.3789     1.9754     2.2928     2.1474 
   C  26    3.0475     2.5531     2.7042     3.2979     3.5708     3.3259 
   C  27    3.0937     2.5383     2.5534     3.1184     3.2987     2.9721 

              C  13      N  14      C  15      C  16      C  17     Cl  18
              ------------------------------------------------------------------
   C  13    0.0000 
   N  14    0.6000     0.0000 
   C  15    1.0392     1.5874     0.0000 
   C  16    1.5855     2.0767     0.5979     0.0000 
   C  17    1.1990     1.7990     0.5979     1.0356     0.0000 
  Cl  18    1.7979     1.5854     2.0766     2.1613     2.6115     0.0000 
   O  19    1.5854     1.7979     1.1989     1.0392     1.7968     1.1979 
   C  20    0.6000     0.9521     1.3277     1.9246     1.1947     2.3825 
   C  21    2.2777     1.6784     3.2039     3.6002     3.4760     2.0080 
   C  22    2.4788     1.8939     3.4790     3.9360     3.6624     2.5522 
   C  23    2.2028     1.6746     3.2386     3.7501     3.3324     2.7029 
   O  24    2.6246     2.1574     3.6615     4.2041     3.6764     3.2967 
   O  25    1.6158     1.1206     2.6545     3.1805     2.7346     2.3708 
   C  26    2.7382     2.3714     3.7438     4.3177     3.6617     3.6925 
   C  27    2.3725     2.1147     3.3272     3.9166     3.1788     3.5834 

              O  19      C  20      C  21      C  22      C  23      O  24
              ------------------------------------------------------------------
   O  19    0.0000 
   C  20    2.1414     0.0000 
   C  21    2.9607     2.5229     0.0000 
   C  22    3.4087     2.5881     0.5999     0.0000 
   C  23    3.3756     2.1869     1.0392     0.6001     0.0000 
   O  24    3.9152     2.4890     1.5875     1.0393     0.6000     0.0000 
   O  25    2.8855     1.5940     1.1989     1.0374     0.5979     1.0375 
   C  26    4.1686     2.4716     2.1433     1.6263     1.1087     0.6000 
   C  27    3.8923     2.0135     2.3337     1.9190     1.3265     1.0374 

              O  25      C  26      C  27
              ---------------------------------
   O  25    0.0000 
   C  26    1.3266     0.0000 
   C  27    1.2648     0.5979     0.0000 



ATOMIC CHARGES
   C   1    0.0172803004
   C   2   -0.0221120547
   C   3   -0.0044509267
   C   4   -0.0003393369
   C   5   -0.0002274055
   C   6   -0.0010026586
   C   7    0.2334178407
   O   8   -0.4545385807
   C   9    0.2418032168
   C  10    0.1665625253
   C  11    0.2768421335
   N  12   -0.2850369883
   C  13    0.1260348322
   N  14   -0.1975176970
   C  15    0.0896199281
   C  16    0.0246216573
   C  17    0.0246216573
  Cl  18   -0.0723520066
   O  19   -0.2658463608
   C  20    0.0720368167
   C  21    0.0378004182
   C  22    0.1142164421
   C  23    0.3173185914
   O  24   -0.4484844342
   O  25   -0.2500933329
   C  26    0.2085551987
   C  27    0.0512702243


BOND ANGLES
   2    1    6  Car  Car  Car    119.999
   2    1    7  Car  Car   C3    120.001
   6    1    7  Car  Car   C3    120.001
   1    2    3  Car  Car  Car    120.001
   1    2   21  Car  Car   C3    104.999
   3    2   21  Car  Car   C3    135.000
   2    3    4  Car  Car  Car    120.001
   3    4    5  Car  Car  Car    119.999
   4    5    6  Car  Car  Car    120.001
   1    6    5  Car  Car  Car    120.001
   1    7    8  Car   C3   O3    120.001
   7    8    9   C3   O3  Car    120.001
   8    9   10   O3  Car  Car    120.001
   8    9   14   O3  Car  Nar    120.001
  10    9   14  Car  Car  Nar    119.999
   9   10   11  Car  Car  Car    120.001
   9   10   18  Car  Car   Cl    120.004
  11   10   18  Car  Car   Cl    119.996
  10   11   12  Car  Car  Nar    120.001
  10   11   19  Car  Car   O2    120.004
  12   11   19  Nar  Car   O2    119.995
  11   12   13  Car  Nar  Car    119.999
  11   12   15  Car  Nar   C3    120.001
  13   12   15  Car  Nar   C3    120.001
  12   13   14  Nar  Car  Nar    120.001
  12   13   20  Nar  Car   C3    135.000
  14   13   20  Nar  Car   C3    105.000
   9   14   13  Car  Nar  Car    120.001
  12   15   16  Nar   C3   C3    120.004
  12   15   17  Nar   C3   C3    120.004
  16   15   17   C3   C3   C3    119.992
   2   21   22  Car   C3   C3    119.998
  21   22   23   C3   C3   C2    119.998
  22   23   24   C3   C2   O3    120.000
  22   23   25   C3   C2   O2    119.995
  24   23   25   O3   C2   O2    120.005
  23   24   26   C2   O3   C3    135.000
  24   26   27   O3   C3   C3    120.001


TORSION ANGLES
   6    1    2    3      0.026
   6    1    2   21    179.974
   7    1    2    3    179.974
   7    1    2   21      0.026
   1    2    3    4      0.026
  21    2    3    4    179.974
   2    3    4    5      0.026
   3    4    5    6      0.026
   4    5    6    1      0.026
   5    6    1    2      0.026
   5    6    1    7    179.974
   8    7    1    2      0.026
   8    7    1    6    179.974
   9    8    7    1    179.974
  10    9    8    7      0.026
  14    9    8    7    179.974
   8    9   10   11    179.974
   8    9   10   18      0.026
  14    9   10   11      0.026
  14    9   10   18    179.974
   9   10   11   12      0.026
   9   10   11   19    179.974
  18   10   11   12    179.974
  18   10   11   19      0.026
  10   11   12   13      0.026
  10   11   12   15    179.974
  19   11   12   13    179.974
  19   11   12   15      0.026
  11   12   13   14      0.026
  11   12   13   20    179.974
  15   12   13   14    179.974
  15   12   13   20      0.026
  12   13   14    9      0.026
  20   13   14    9    179.974
  13   14    9    8    179.974
  13   14    9   10      0.026
  11   12   15   16      0.026
  11   12   15   17    179.974
  13   12   15   16    179.974
  13   12   15   17      0.026
  22   21    2    1    179.974
  22   21    2    3      0.026
  23   22   21    2    179.974
  24   23   22   21    179.974
  25   23   22   21      0.026
  26   24   23   22    179.974
  26   24   23   25      0.026
  23   24   26   27      0.026