93539
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255
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5.1777
2
2.8111
3.1585
6.1174
4.238
7.1473
9.5002
10.1017
5.5197
5.7017
6.8465
8.1733
8.4741
4.8356
3.9696
3.9696
2.9848
4.8356
6.5045
5.7017
7.8313
9.1581
9.4589
9.8009
10.485
11.0865
5.1212
3.4327
4.8356
6.2386
6.448
10.4115
10.5926
11.0956
10.3773
11.1942
11.6971
10.9788
-0.7568
-1.8492
-3.0076
-1.0381
-1.0989
-0.4148
-0.4095
3.5229
0.1114
0.1829
-2.1965
1.2962
2.4095
0.7038
-1.6965
-2.1965
-3.1965
-2.0229
-3.6965
0.3565
-3.1965
1.4699
2.5832
0.8774
1.8171
3.6965
0.2851
0.6578
-3.5065
-4.3165
-3.5065
1.7712
1.9248
3.086
3.8042
4.3071
-0.3255
0.3927
0.8956
8
8
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25
25
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
602
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
11
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
2
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C073B9804000000000000000000000000000000000002C580000000000000001E000001F04104000000C00C1DA163F9596C81402A80230677470CAD8393122A009D8303E6C988C2DE2C4F9D98424286B810EC8E8261000000C00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridyl]sulfonyl]urea
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(4,6-dimethoxy-2-pyrimidinyl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(trifluoromethyl)pyridin-2-yl]sulfonylurea
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(trifluoromethyl)pyridin-2-yl]sulfonyl-urea
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridyl]sulfonyl]urea
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
HWATZEJQIXKWQS-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
407.051124
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C13H12F3N5O5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
407.32509
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C(F)(F)F)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C(F)(F)F)OC
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
141
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
407.051124
27
0
0
0
0
0
0
0
1
5