5749553
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6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
-1
7
1
1
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7
7
8
13
9
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6
13
40
27
23
10
12
11
12
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31
19
32
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1
2
2
1
1
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1
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2
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2
1
1
1
1
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1
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1
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2
1
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1
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2
1
1
1
2
1
1
1
1
1
1
1
2
1
1
6
-1
5
27
44
18
2
1
1
5
255
1
2
3
4
5
6
7
8
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11.5263
10.6603
5.4641
6.3301
7.1962
8.0622
10.6603
4.5981
5.4641
3.732
5.4641
4.5981
6.3301
2.866
3.732
6.3301
4.5981
8.9282
2
2.866
6.3301
4.5981
9.7942
2
5.4641
8.0622
8.9282
9.7942
8.0622
8.9282
4.0611
2.866
4.269
6.8671
4.0611
1.4631
2.866
6.8671
4.0611
7.1962
1.4631
5.4641
7.5252
9.4651
10.3312
7.5252
8.9282
-2.5
-1
-1
0.5
-1
-0.5
-2
-0.5
1
-1
2
0.5
-0.5
-0.5
-2
2.5
2.5
-2
-1
-2.5
3.5
3.5
-2.5
-2
4
-2.5
-1
-3.5
-3.5
-4
0.81
0.12
-2.31
2.19
2.19
-0.69
-3.12
3.81
3.81
-1.62
-2.31
4.62
-2.19
-0.69
-3.81
-3.81
-4.62
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
3
3
4
4
8
9
10
10
11
11
14
15
16
17
18
18
19
20
21
22
23
26
28
29
8
13
9
13
12
12
14
15
16
17
19
20
21
22
23
26
24
24
25
25
28
29
30
30
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
542
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
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
00000371E07BB0000000000000000000000000000000000000003C60C100000000000001D400001C001C0000000C08C11E0431D0967A5000A103346367009280292102A02D982030649A8828A2C0D9D184240868880248C8271080C00E00000000000200000000000000040000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[(Z)-(2-nitrophenyl)methyleneamino]-4,6-diphenyl-pyrimidin-2-amine
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[(Z)-(2-nitrophenyl)methylideneamino]-4,6-diphenyl-2-pyrimidinamine
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[(Z)-(2-nitrophenyl)methylideneamino]-4,6-diphenylpyrimidin-2-amine
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[(Z)-(2-nitrophenyl)methylideneamino]-4,6-diphenyl-pyrimidin-2-amine
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(4,6-diphenylpyrimidin-2-yl)-[(Z)-(2-nitrobenzylidene)amino]amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C23H17N5O2/c29-28(30)22-14-8-7-13-19(22)16-24-27-23-25-20(17-9-3-1-4-10-17)15-21(26-23)18-11-5-2-6-12-18/h1-16H,(H,25,26,27)/b24-16-
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
YHCKBXFVUHBBFT-JLPGSUDCSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
395.138225
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C23H17N5O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
395.41338
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C(C=C1)C2=CC(=NC(=N2)NN=CC3=CC=CC=C3[N+](=O)[O-])C4=CC=CC=C4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C(C=C1)C2=CC(=NC(=N2)N/N=C\C3=CC=CC=C3[N+](=O)[O-])C4=CC=CC=C4
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
96
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
395.138225
30
0
0
0
1
1
0
0
1
2