5329831
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14.1244
15.8564
2.866
3.366
2.366
13.2583
8.9282
5.4641
7.1962
12.3923
6.3301
14.1244
3.732
3.732
4.5981
4.5981
2.866
9.7942
2
3.732
2.866
8.0622
6.3301
10.6603
9.7942
11.5263
8.9282
11.5263
10.6603
8.0622
7.1962
13.2583
14.9904
14.9904
15.8564
15.8564
16.7224
16.7224
4.3426
3.9441
5.135
2.3291
2.31
1.4631
1.69
3.732
2.3291
5.4641
10.6603
9.2573
8.3082
8.9282
9.5482
12.0632
10.6603
8.5991
12.3923
7.1962
14.1244
15.8564
17.2594
17.2594
-1.683
1.317
1.817
2.683
0.951
-1.183
-1.683
-1.683
-1.683
0.317
-0.183
0.317
1.317
0.317
-0.183
-1.183
-0.183
-1.183
2.317
-1.683
-1.183
-1.183
-1.183
-1.683
-0.183
-0.183
-2.683
-1.183
0.317
-0.183
0.317
-0.183
-0.183
-1.183
0.317
-1.683
-0.183
-1.183
1.2093
1.8996
0.127
0.127
2.8539
2.627
1.78
-2.303
-1.493
-2.303
-2.303
0.127
-2.683
-3.303
-2.683
-1.493
0.937
0.127
0.937
0.937
0.937
-2.303
0.127
-1.493
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
860
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
3
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BB0004600000000000000000000000000000000003C60C100000000000001D400001E06100000000C0AC55A24BFF097C8100AA80236677470C280293107B009D8203866988828E2E1DBD1C42408689402C8C8271080000E00008040008000100001008001000020000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2,6-dichlorophenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2,6-dichlorophenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]-4-pyrimidinyl]amino]phenyl]urea
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2,6-dichlorophenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-[2,6-bis(chloranyl)phenyl]-3-[4-[methyl-[2-[[3-(methylsulfonylmethyl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]urea
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2,6-dichlorophenyl)-3-[4-[[2-[3-(mesylmethyl)anilino]pyrimidin-4-yl]-methyl-amino]phenyl]urea
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C26H24Cl2N6O3S/c1-34(20-11-9-18(10-12-20)31-26(35)33-24-21(27)7-4-8-22(24)28)23-13-14-29-25(32-23)30-19-6-3-5-17(15-19)16-38(2,36)37/h3-15H,16H2,1-2H3,(H,29,30,32)(H2,31,33,35)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
NXPQZPWXVHIWGN-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
570.100765
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C26H24Cl2N6O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
571.47816
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CN(C1=CC=C(C=C1)NC(=O)NC2=C(C=CC=C2Cl)Cl)C3=NC(=NC=C3)NC4=CC=CC(=C4)CS(=O)(=O)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CN(C1=CC=C(C=C1)NC(=O)NC2=C(C=CC=C2Cl)Cl)C3=NC(=NC=C3)NC4=CC=CC(=C4)CS(=O)(=O)C
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
125
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
570.100765
38
0
0
0
0
0
0
0
1
9