Sign In Join Free

Products Information

1-(5-methylpyrimidin-4-yl)pyrrolidin-3-ol
1-(5-methylpyrimidin-4-yl)pyrrolidin-3-ol
ID: BP-11616
Supplier:BroadPharm

Get a quote


SMILES:N1(c2ncncc2C)CC(CC1)O	
FORMULA: C9H13N3O
MASS: 179.2190
EXACT MASS: 179.1058621
INTERATOMIC DISTANCES

              N   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.6000     0.0000 
   N   3    1.0378     0.5975     0.0000 
   C   4    1.0398     0.6010     1.0375     0.0000 
   C   5    0.5968     1.0659     1.2504     1.6034     0.0000 
   C   6    0.6001     1.0678     1.6034     1.2504     0.9709     0.0000 
   N   7    1.8000     1.2000     1.0378     1.0398     2.2037     2.2046 
   C   8    1.5865     1.0378     0.6000     1.1985     1.8503     2.1050 
   C   9    0.9684     1.5501     1.9956     1.8341     0.9693     0.6008 
   C  10    0.9684     1.5501     1.8336     1.9973     0.5995     0.9726 
   C  11    1.5878     1.0398     1.1985     0.6000     2.1050     1.8503 
   O  12    1.5473     2.1069     2.3080     2.5845     1.0672     1.5508 
   C  13    1.3036     1.0974     1.6192     0.6008     1.8999     1.2222 

              N   7      C   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    0.5975     0.0000 
   C   9    2.7373     2.5549     0.0000 
   C  10    2.7373     2.4305     0.6000     0.0000 
   C  11    0.6010     1.0375     2.4308     2.5562     0.0000 
   O  12    3.2694     2.9072     1.0659     0.5967     3.1312     0.0000 
   C  13    1.5409     1.7907     1.8150     2.1457     0.9726     2.7410 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   N   1   -0.2907239992
   C   2    0.1309386758
   N   3   -0.2093213267
   C   4    0.0289162554
   C   5    0.1249448758
   C   6    0.0949168890
   N   7   -0.2226757771
   C   8    0.2000484691
   C   9    0.0561136199
   C  10    0.1733526401
   C  11    0.0991403037
   O  12   -0.2212506201
   C  13    0.0355999944


BOND ANGLES
   2    1    5  Car  Npl   C3    125.906
   2    1    6  Car  Npl   C3    125.676
   5    1    6   C3  Npl   C3    108.418
   1    2    3  Npl  Car  Nar    120.140
   1    2    4  Npl  Car  Car    119.944
   3    2    4  Nar  Car  Car    119.917
   2    3    8  Car  Nar  Car    120.140
   2    4   11  Car  Car  Car    119.944
   2    4   13  Car  Car   C3    131.872
  11    4   13  Car  Car   C3    108.185
   1    5   10  Npl   C3   C3    108.094
   1    6    9  Npl   C3   C3    107.492
   8    7   11  Car  Nar  Car    119.917
   3    8    7  Nar  Car  Nar    120.140
   6    9   10   C3   C3   C3    108.185
   5   10   12   C3   C3   O3    126.276
   5   10    9   C3   C3   C3    107.812
   9   10   12   C3   C3   O3    125.912
   4   11    7  Car  Car  Nar    119.944


TORSION ANGLES
   3    2    1    5      0.026
   3    2    1    6    179.974
   4    2    1    5    179.974
   4    2    1    6      0.026
   8    3    2    1    179.974
   8    3    2    4      0.026
  11    4    2    1    179.974
  11    4    2    3      0.026
  13    4    2    1      0.026
  13    4    2    3    179.974
  10    5    1    2    179.974
  10    5    1    6      0.026
   9    6    1    2    179.974
   9    6    1    5      0.026
  11    7    8    3      0.026
   7    8    3    2      0.026
  10    9    6    1      0.026
  12   10    5    1    179.974
   9   10    5    1      0.026
   7   11    4    2      0.026
   7   11    4   13    179.974
   5   10    9    6      0.026
  12   10    9    6    179.974
   4   11    7    8      0.026


CHIRAL ATOMS
   4   11    7    8      0.026