3D structure for 5-Methyl-5-(4-Phenoxy-Phenyl)-Pyrimidine-2,4,6-Trione (DB03368)

1836
  -OEChem-10051720143D

37 39  0     0  0  0  0  0  0999 V2000
    3.3321    1.4919    1.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321   -0.4515   -2.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699    1.4276    0.4492 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2249   -2.9168    0.9045 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7141    1.3192 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -1.6648   -0.7761 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597    0.6636   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865    0.8670   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342    1.9109   -1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460    0.5397    0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577   -0.5133   -1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537   -0.0999    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756    2.0191   -0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722   -1.8400    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136    0.0887    0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917    2.2077   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363    1.2425    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8117    0.3550    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338   -0.3939   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8084    0.0610    1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4815   -1.4741   -1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6562   -1.0194    0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4928   -1.7869   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250    2.8287   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2183    1.7815   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462    2.0786   -2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8168   -1.0051    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9732    2.8150   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330   -0.8139    2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639   -2.4669   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636   -0.6692    1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    3.1075   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697   -0.1565   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9366    0.6575    2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3580   -2.0686   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4437   -1.2628    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1537   -2.6271   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 29  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03368

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RTBMLCLTYAPKIF-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC1(C(=O)NC(=O)NC1=O)C1=CC=C(OC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N2O4/c1-17(14(20)18-16(22)19-15(17)21)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)

> <INCHI_KEY>
RTBMLCLTYAPKIF-UHFFFAOYSA-N

> <FORMULA>
C17H14N2O4

> <MOLECULAR_WEIGHT>
310.3041

> <EXACT_MASS>
310.095356946

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.42071864563396144

> <JCHEM_AVERAGE_POLARIZABILITY>
30.411791621163026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.462048646

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.805567121737113

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.13945532780155

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6901536157060635

> <JCHEM_POLAR_SURFACE_AREA>
84.50000000000001

> <JCHEM_REFRACTIVITY>
81.38610000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 5-Methyl-5-(4-Phenoxy-Phenyl)-Pyrimidine-2,4,6-Trione (DB03368)

Structure for 5-Methyl-5-(4-Phenoxy-Phenyl)-Pyrimidine-2,4,6-Trione (DB03368)