Sign In Join Free

Products Information

5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidine-4,6(1H,5H)-dione
5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidine-4,6(1H,5H)-dione ID: B187231
CAS:150728-12-4
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

Get a quote


SMILES:N1=C(NC(=O)C(C1=O)Oc1c(OC)cccc1)c1ncccn1	
FORMULA: C15H12N4O4
MASS: 312.2802
EXACT MASS: 312.0858549
INTERATOMIC DISTANCES

              N   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.7504     0.0000 
   N   3    1.2921     0.7417     0.0000 
   C   4    1.2993     1.5008     1.3000     0.0000 
   C   5    0.7504     1.3000     1.4967     0.7500     0.0000 
   C   6    1.5000     1.2993     0.7546     0.7504     1.2993     0.0000 
   O   7    1.9673     2.2342     1.9727     0.7334     1.2822     1.2876 
   C   8    1.2875     0.7396     1.2859     2.2404     1.9735     1.9768 
   C   9    2.5707     2.6789     2.2321     1.2714     1.9568     1.4776 
   N  10    1.9612     1.2750     1.4750     2.6820     2.5750     2.2296 
   N  11    1.4900     1.2931     1.9726     2.6962     2.2404     2.5923 
   O  12    1.2875     1.9735     2.2363     1.2931     0.7396     1.9768 
   O  13    2.2292     1.9648     1.2885     1.2813     1.9648     0.7292 
   C  14    3.2351     3.4031     2.9717     1.9497     2.5644     2.2171 
   O  15    3.4031     3.7179     3.4101     2.2171     2.6699     2.6751 
   C  16    2.6900     2.2368     2.6874     3.7376     3.4234     3.4258 
   C  17    2.2275     1.9655     2.5753     3.4168     2.9779     3.2518 
   C  18    2.5833     1.9693     2.2326     3.4234     3.2550     2.9872 
   C  19    2.6770     2.5707     1.9641     1.4751     2.2250     1.2714 
   C  20    3.8565     3.9284     3.4031     2.5572     3.2291     2.6641 
   C  21    4.1179     4.4426     4.1229     2.9417     3.3788     3.3811 
   C  22    3.4020     3.2340     2.5707     2.2167     2.9667     1.9489 
   C  23    3.9294     3.8591     3.2391     2.6649     3.3978     2.5598 

              O   7      C   8      C   9      N  10      N  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    2.9738     0.0000 
   C   9    0.7375     3.4031     0.0000 
   N  10    3.3997     0.7396     3.7071     0.0000 
   N  11    3.4113     0.7500     3.9346     1.2931     0.0000 
   O  12    1.4875     2.5750     2.2250     3.2343     2.6820     0.0000 
   O  13    1.4859     2.5743     1.2875     2.6728     3.2455     2.5743 
   C  14    1.2822     4.1328     0.7396     4.4467     4.6414     2.6770 
   O  15    1.4838     4.4575     1.2875     4.8654     4.8754     2.5707 
   C  16    4.4710     1.4972     4.8820     1.3035     1.2958     3.9428 
   C  17    4.1380     1.2894     4.6384     1.4958     0.7375     3.4024 
   C  18    4.1468     1.2958     4.4647     0.7576     1.4972     3.8708 
   C  19    1.2885     3.2351     0.7504     3.3937     3.8637     2.6800 
   C  20    1.9607     4.6354     1.2859     4.8604     5.2021     3.4020 
   C  21    2.2084     5.1821     1.9473     5.5839     5.5951     3.2210 
   C  22    1.9648     3.8565     1.2921     3.9202     4.5219     3.4043 
   C  23    2.2250     4.5181     1.4875     4.6324     5.1521     3.7125 

              O  13      C  14      O  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   C  14    1.9604     0.0000 
   O  15    2.5750     0.7504     0.0000 
   C  16    3.9432     5.6167     5.9547     0.0000 
   C  17    3.8637     5.3541     5.6075     0.7555     0.0000 
   C  18    3.4122     5.2043     5.6177     0.7500     1.2998     0.0000 
   C  19    0.7375     1.2875     1.9735     4.6472     4.5178     4.1393 
   C  20    2.2233     0.7417     1.2921     6.0882     5.8938     5.6117 
   C  21    3.2205     1.2750     0.7246     6.6793     6.3284     6.3375 
   C  22    1.2822     1.4859     2.2363     5.2073     5.1459     4.6412 
   C  23    1.9641     1.2822     1.9673     5.9074     5.8035     5.3634 

              C  19      C  20      C  21      C  22      C  23
              -------------------------------------------------------
   C  19    0.0000 
   C  20    1.4859     0.0000 
   C  21    2.5625     1.4792     0.0000 
   C  22    0.7417     1.2875     2.6700     0.0000 
   C  23    1.2885     0.7375     2.2167     0.7483     0.0000 



ATOMIC CHARGES
   N   1    0.0374474418
   C   2    0.3987004559
   N   3    0.0374474418
   C   4    0.3753867336
   C   5    0.4037544774
   C   6    0.4037544774
   O   7   -0.4545965798
   C   8    0.2488696710
   C   9    0.1735889657
   N  10   -0.2188131461
   N  11   -0.2188131461
   O  12   -0.2381792343
   O  13   -0.2381792343
   C  14    0.1724205198
   O  15   -0.4683709428
   C  16    0.0413700478
   C  17    0.1024108315
   C  18    0.1024108315
   C  19    0.0400839821
   C  20    0.0400479928
   C  21    0.2526206166
   C  22    0.0033191153
   C  23    0.0033186812


BOND ANGLES
   2    1    5   C2  Nam   C2    120.037
   1    2    3  Nam   C2  Nam    119.982
   1    2    8  Nam   C2  Car    119.553
   3    2    8  Nam   C2  Car    120.466
   2    3    6   C2  Nam   C2    120.528
   5    4    6   C2   C3   C2    119.982
   5    4    7   C2   C3   O3    119.624
   6    4    7   C2   C3   O3    120.395
   1    5    4  Nam   C2   C3    119.982
   4    5   12   C3   C2   O2    120.466
   1    5   12  Nam   C2   O2    119.553
   4    6   13   C3   C2   O2    119.982
   3    6    4  Nam   C2   C3    119.491
   3    6   13  Nam   C2   O2    120.528
   4    7    9   C3   O3  Car    119.624
   2    8   10   C2  Car  Nar    119.069
   2    8   11   C2  Car  Nar    120.466
  10    8   11  Nar  Car  Nar    120.466
   7    9   14   O3  Car  Car    120.466
   7    9   19   O3  Car  Car    119.982
  14    9   19  Car  Car  Car    119.553
   8   10   18  Car  Nar  Car    119.866
   8   11   17  Car  Nar  Car    120.184
   9   14   15  Car  Car   O3    119.553
   9   14   20  Car  Car  Car    120.466
  15   14   20   O3  Car  Car    119.982
  14   15   21  Car   O3   C3    119.617
  17   16   18  Car  Car  Car    119.391
  11   17   16  Nar  Car  Car    120.424
  10   18   16  Nar  Car  Car    119.668
   9   19   22  Car  Car  Car    119.982
  14   20   23  Car  Car  Car    120.184
  19   22   23  Car  Car  Car    119.703
  20   23   22  Car  Car  Car    120.113


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


CHIRAL ATOMS
  14   20   23   22      0.026