ContaminantDB: Showing structure for CHEM042606: 4,6-dimethyl-1,2-dihydropyrimidin-2-one

9508
  -OEChem-10101914383D

17 17  0     0  0  0  0  0  0999 V2000
    0.4355    2.5929   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283    0.8500    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214    0.4849   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920   -0.4981    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844   -1.3776    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745   -0.7883    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7323   -0.8994   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442   -1.7381   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614    1.3735    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213   -2.4504    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152    1.4927    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528   -1.9879   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2384   -0.5078   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396   -0.5082    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588   -1.5545    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -1.5642   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -2.7808    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9508

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
10 0.15
11 0.37
2 -0.54
3 -0.66
4 -0.03
5 -0.14
6 0.37
7 0.14
8 0.06
9 0.84

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
1 3 acceptor
1 3 donor
6 2 3 4 5 6 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000252400000001

> <PUBCHEM_MMFF94_ENERGY>
18.4657

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.461

> <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18266459995519280839
18185500 45 18411702088397881983
20871998 184 17984695619644003918
21040471 1 17257652746901414625
23552423 10 17972328317360866518
23552449 1 18194960734371369742
241688 4 18338798888292483202
2748010 2 18339355275541124718
29004967 10 18408604794302160299

> <PUBCHEM_SHAPE_MULTIPOLES>
169.38
2.74
2.27
0.59
0.58
1.45
0
-1.81
0
-0.46
0
0
-0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
344.28

> <PUBCHEM_SHAPE_VOLUME>
98.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042606: 4,6-dimethyl-1,2-dihydropyrimidin-2-one

Structure for CHEM042606: 4,6-dimethyl-1,2-dihydropyrimidin-2-one