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4-(2-chloropyrimidin-4-yl)-2-morpholinobenzonitrile
4-(2-chloropyrimidin-4-yl)-2-morpholinobenzonitrile
ID: BP-11684
Supplier:BroadPharm

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SMILES:c1nc(nc(c1)c1cc(c(cc1)C#N)N1CCOCC1)Cl	
FORMULA: C15H13ClN4O
MASS: 300.7429
EXACT MASS: 300.0777887
INTERATOMIC DISTANCES

              C   1      N   2      C   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.6001     0.0000 
   C   3    1.0393     0.6000     0.0000 
   N   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0393     0.6001     0.0000 
   C   6    0.6000     1.0393     1.2001     1.0393     0.6000     0.0000 
   C   7    1.5854     1.7979     1.5855     1.0375     0.5979     1.0374 
   C   8    2.0766     2.1613     1.7979     1.1979     1.0374     1.5858 
   C   9    2.6133     2.7474     2.3979     1.7979     1.5854     2.0766 
   C  10    2.7474     2.9979     2.7475     2.1613     1.7979     2.1612 
   C  11    2.3978     2.7475     2.6134     2.0767     1.5854     1.7979 
   C  12    1.7979     2.1613     2.0767     1.5859     1.0374     1.1979 
   N  13    3.1140     3.1713     2.7461     2.1598     2.0748     2.6117 
   C  14    3.1713     3.1140     2.6117     2.0748     2.1598     2.7461 
   C  15    3.7435     3.6461     3.1141     2.6118     2.7462     3.3373 
   O  16    4.1964     4.1533     3.6461     3.1141     3.1714     3.7435 
   C  17    4.1533     4.1964     3.7435     3.1714     3.1141     3.6461 
   C  18    3.6461     3.7435     3.3373     2.7462     2.6118     3.1141 
  Cl  19    1.5856     1.0374     0.5979     1.0374     1.5856     1.7980 
   C  20    3.3365     3.5958     3.3365     2.7455     2.3958     2.7454 
   N  21    3.9005     4.1245     3.8201     3.2213     2.9290     3.3163 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   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    1.0392     1.2000     1.0392     0.6000     0.0000 
   C  12    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   N  13    1.5854     1.0374     0.5979     1.0374     1.5854     1.7979 
   C  14    1.7979     1.1979     1.0375     1.5859     2.0767     2.1613 
   C  15    2.3980     1.7980     1.5856     2.0767     2.6135     2.7476 
   O  16    2.7475     2.1614     1.7980     2.1614     2.7476     2.9980 
   C  17    2.6134     2.0767     1.5855     1.7979     2.3979     2.7475 
   C  18    2.0767     1.5859     1.0375     1.1980     1.7979     2.1613 
  Cl  19    2.0749     2.1599     2.7461     3.1713     3.1141     2.6118 
   C  20    1.7979     1.5855     1.0375     0.5979     1.0374     1.5854 
   N  21    2.3350     2.0278     1.4329     1.1552     1.6354     2.1756 

              N  13      C  14      C  15      O  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   C  14    0.6001     0.0000 
   C  15    1.0394     0.6001     0.0000 
   O  16    1.2001     1.0393     0.6000     0.0000 
   C  17    1.0393     1.2001     1.0393     0.6001     0.0000 
   C  18    0.6001     1.0394     1.2001     1.0393     0.6000     0.0000 
  Cl  19    2.9958     2.7454     3.1710     3.7430     3.9304     3.5959 
   C  20    1.1979     1.7980     2.1614     2.0768     1.5859     1.0375 
   N  21    1.3389     1.8948     2.0995     1.8514     1.2766     0.9013 

             Cl  19      C  20      N  21
              ---------------------------------
  Cl  19    0.0000 
   C  20    3.7415     0.0000 
   N  21    4.1784     0.5980     0.0000 



ATOMIC CHARGES
   C   1    0.1029757549
   N   2   -0.2151926860
   C   3    0.2238879199
   N   4   -0.2167244544
   C   5    0.0853587149
   C   6    0.0398827536
   C   7    0.0190496876
   C   8    0.0166994254
   C   9    0.0577293102
   C  10    0.0817101373
   C  11    0.0115742384
   C  12    0.0022692346
   N  13   -0.3022433841
   C  14    0.1230859912
   C  15    0.1635669124
   O  16   -0.3501340558
   C  17    0.1635669124
   C  18    0.1230859912
  Cl  19   -0.0410212568
   C  20    0.1016619671
   N  21   -0.1907891143


BOND ANGLES
   2    1    6  Nar  Car  Car    120.001
   1    2    3  Car  Nar  Car    120.001
   4    3   19  Nar  Car   Cl    120.001
   2    3    4  Nar  Car  Nar    119.999
   2    3   19  Nar  Car   Cl    120.001
   3    4    5  Car  Nar  Car    120.001
   4    5    6  Nar  Car  Car    120.001
   4    5    7  Nar  Car  Car    119.996
   6    5    7  Car  Car  Car    120.004
   1    6    5  Car  Car  Car    119.999
   5    7    8  Car  Car  Car    120.004
   5    7   12  Car  Car  Car    119.996
   8    7   12  Car  Car  Car    120.001
   7    8    9  Car  Car  Car    119.999
   8    9   10  Car  Car  Car    120.001
   8    9   13  Car  Car  Npl    120.004
  10    9   13  Car  Car  Npl    119.996
   9   10   11  Car  Car  Car    120.001
   9   10   20  Car  Car   C1    120.004
  11   10   20  Car  Car   C1    119.995
  10   11   12  Car  Car  Car    119.999
   7   12   11  Car  Car  Car    120.001
   9   13   14  Car  Npl   C3    119.996
   9   13   18  Car  Npl   C3    120.008
  14   13   18   C3  Npl   C3    119.996
  13   14   15  Npl   C3   C3    119.996
  14   15   16   C3   C3   O3    120.003
  15   16   17   C3   O3   C3    120.001
  16   17   18   O3   C3   C3    120.001
  13   18   17  Npl   C3   C3    120.003
  10   20   21  Car   C1   N1    149.996


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