4117058
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255
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6.3301
6.3301
4.5981
5.4641
7.1962
8.0622
6.3301
5.4641
7.1962
5.4641
7.1962
6.3301
5.4641
7.1962
4.5981
3.732
2.866
3.732
3.732
5.4641
8.1667
8.9757
9.6448
9.1448
3.732
2
2.866
5.4641
2
4.5981
7.4082
7.8067
4.8535
5.252
5.252
4.8535
7.8067
7.4082
3.1951
2.866
6.001
4.269
7.706
9.1046
9.397
10.2615
3.1951
1.4631
6.001
2.866
1.4631
4.5981
4
2
-1
0.5
0.5
-1
-1
2.5
2.5
3.5
3.5
1
-0.5
-0.5
-2
-0.5
-1
-2.5
0.5
-2.5
-1.9945
-0.5933
-1.3364
-2.2024
-3.5
-0.5
1
-3.5
0.5
-4
1.9174
2.6077
2.6077
1.9174
4.0826
3.3923
3.3923
4.0826
-2.19
-1.62
-2.19
0.81
-2.4094
0.0132
-2.7688
-1.2716
-3.81
-0.81
-3.81
1.62
0.81
-4.62
8
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4
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5
5
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7
7
15
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28
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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
494
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
0
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
00000371E07BA0000000000000000000000000000001600000003C788100000000000001F400001E00000000000808E192063DD0970C1400A000346764008280293102A009D8203864988A28E2C09991872008688002D8C8271000000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-morpholino-N,N-diphenyl-6-pyrrol-1-yl-1,3,5-triazin-2-amine
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(4-morpholinyl)-N,N-diphenyl-6-(1-pyrrolyl)-1,3,5-triazin-2-amine
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-morpholin-4-yl-N,N-diphenyl-6-pyrrol-1-yl-1,3,5-triazin-2-amine
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-morpholin-4-yl-N,N-diphenyl-6-pyrrol-1-yl-1,3,5-triazin-2-amine
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(4-morpholino-6-pyrrol-1-yl-s-triazin-2-yl)-diphenyl-amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C23H22N6O/c1-3-9-19(10-4-1)29(20-11-5-2-6-12-20)23-25-21(27-13-7-8-14-27)24-22(26-23)28-15-17-30-18-16-28/h1-14H,15-18H2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
AKIOQMMRONNZDW-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
398.185509
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C23H22N6O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
398.46038
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1COCCN1C2=NC(=NC(=N2)N3C=CC=C3)N(C4=CC=CC=C4)C5=CC=CC=C5
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1COCCN1C2=NC(=NC(=N2)N3C=CC=C3)N(C4=CC=CC=C4)C5=CC=CC=C5
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
59.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
398.185509
30
0
0
0
0
0
0
0
1
1