Sign In Join Free

Products Information

2-Methoxy-4,5-pyrimidinediamine
2-Methoxy-4,5-pyrimidinediamine ID: API-28815
CAS:104900-51-8
Supplier:APIchem

Get a quote


SMILES:O(c1nc(N)c(N)cn1)C	ChemMol.com
FORMULA: C5H8N4O
MASS: 140.1432
EXACT MASS: 140.0698109
INTERATOMIC DISTANCES

              O   1      N   2      N   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    1.7320     0.0000 
   N   3    1.7320     1.7320     0.0000 
   N   4    4.0000     2.6458     2.6458     0.0000 
   N   5    3.4641     1.7321     3.0000     2.0000     0.0000 
   C   6    2.9999     1.7320     1.7320     1.0001     1.7321     0.0000 
   C   7    2.6457     1.0000     2.0000     1.7321     1.0001     1.0000 
   C   8    2.6457     2.0000     1.0000     1.7321     2.6458     1.0000 
   C   9    1.0000     1.0000     1.0000     3.0000     2.6458     2.0000 
   C  10    1.0001     2.6458     2.0000     4.5826     4.3590     3.6055 
   H  11    3.1407     2.6200     1.4158     1.8397     3.1408     1.4158 
   H  12    4.3433     3.1408     2.8292     0.6200     2.6200     1.4158 
   H  13    4.3433     2.8292     3.1408     0.6200     1.7732     1.4158 
   H  14    3.5191     1.8397     3.3533     2.6200     0.6200     2.2901 
   H  15    4.0130     2.2901     3.3533     1.7732     0.6200     1.8397 
   H  16    1.1767     2.9083     2.5558     5.0676     4.6403     4.0750 
   H  17    1.6200     3.2380     2.3716     5.0105     4.9340     4.0601 
   H  18    1.1766     2.5121     1.4956     4.1340     4.1518     3.1879 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.7320     1.7320     0.0000 
   C  10    3.4641     3.0000     1.7321     0.0000 
   H  11    2.2901     0.6200     2.2901     3.3533     0.0000 
   H  12    2.2901     1.8397     3.3533     4.8213     1.7321     0.0000 
   H  13    1.8397     2.2901     3.3533     5.0105     2.4522     1.0739 
   H  14    1.4158     3.1408     2.8292     4.4727     3.6739     3.2400 
   H  15    1.4158     2.8292     3.1408     4.8708     3.2380     2.3716 
   H  16    3.8121     3.5505     2.1115     0.6200     3.9391     5.3470 
   H  17    4.0130     3.3533     2.2901     0.6200     3.6200     5.1928 
   H  18    3.1995     2.4825     1.5201     0.6200     2.7824     4.3207 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.3716     0.0000 
   H  15    1.3800     1.0739     0.0000 
   H  16    5.4575     4.6767     5.1887     0.0000 
   H  17    5.4752     5.0728     5.4271     0.8768     0.0000 
   H  18    4.6037     4.3483     4.6147     1.2399     0.8768     0.0000 




ATOMIC CHARGES
   O   1   -0.4656932842
   N   2   -0.1785071389
   N   3   -0.2014082203
   N   4   -0.3541447976
   N   5   -0.3415016939
   C   6    0.0832537908
   C   7    0.1438915116
   C   8    0.0569027938
   C   9    0.3194519359
   C  10    0.0819131117
   H  11    0.0851059432
   H  12    0.1424609400
   H  13    0.1424609400
   H  14    0.1437629130
   H  15    0.1437629130
   H  16    0.0660961139
   H  17    0.0660961139
   H  18    0.0660961139


BOND ANGLES
   9    1   10  Car   O3   C3    120.001
   7    2    9  Car  Nar  Car    119.999
   8    3    9  Car  Nar  Car    120.001
   6    4   12  Car  Npl   HC    119.998
   6    4   13  Car  Npl   HC    120.000
  12    4   13   HC  Npl   HC    120.002
   7    5   14  Car  Npl   HC    119.998
   7    5   15  Car  Npl   HC    120.000
  14    5   15   HC  Npl   HC    120.002
   4    6    7  Npl  Car  Car    119.998
   4    6    8  Npl  Car  Car    120.001
   7    6    8  Car  Car  Car    120.001
   2    7    5  Nar  Car  Npl    120.001
   2    7    6  Nar  Car  Car    120.001
   5    7    6  Npl  Car  Car    119.998
   3    8    6  Nar  Car  Car    119.999
   3    8   11  Nar  Car   HC    120.001
   6    8   11  Car  Car   HC    120.001
   1    9    2   O3  Car  Nar    119.999
   1    9    3   O3  Car  Nar    120.001
   2    9    3  Nar  Car  Nar    120.001
   1   10   16   O3   C3   HC     90.004
   1   10   17   O3   C3   HC    179.974
   1   10   18   O3   C3   HC     89.996
  16   10   17   HC   C3   HC     90.000
  16   10   18   HC   C3   HC    179.974
  17   10   18   HC   C3   HC     90.000


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