5170668
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7.1962
8.9942
8.9942
5.4641
5.4641
4.5981
5.4641
4.5981
6.3301
6.3301
4.5981
5.4641
5.4641
6.3301
4.5981
6.3301
6.3301
7.2241
4.5981
4.5981
3.732
6.3301
7.2241
8.1301
5.4641
8.1301
3.732
3.732
2.866
2.866
2
9.8622
2
8.9904
4.386
3.9875
6.9407
6.5422
6.5422
6.9407
3.9875
4.386
6.8671
7.2169
4.0611
4.042
3.1951
3.422
7.2169
5.4641
4.269
2.866
2.866
1.4631
10.1701
10.4003
9.5542
1.4631
9.6104
8.988
8.3704
-4.75
1.2259
3.2742
0.25
-1.75
1.75
3.25
-0.25
-0.25
-1.25
-1.25
-2.75
1.25
1.75
-3.25
-3.25
2.75
1.2153
-4.25
2.75
-2.75
-4.25
3.2847
1.7292
-4.75
2.7708
3.25
4.25
2.75
4.75
3.25
1.7225
4.25
4.2741
0.3326
-0.3577
-0.3577
0.3326
-1.8326
-1.1423
-1.1423
-1.8326
-2.94
0.5954
-4.56
-2.2131
-2.44
-3.2869
3.9046
-5.37
4.56
2.13
5.37
2.94
1.1844
2.0304
2.2606
4.56
4.2765
4.8941
4.2718
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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
642
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
00000371E07BB0000400000000000000000000000000000000003C78C1020000000000B1F400001E02000000000C0EC19F2633F6F7081400A003266264008288292127A00998203EEE988D6EA2C5FBDB94342A6EC01BCAE827B0D0130E24400102020240004880020404048000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]-6,7-dimethoxy-2-phenyl-quinazoline
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[4-(5-chloro-2-methylphenyl)-1-piperazinyl]-6,7-dimethoxy-2-phenylquinazoline
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6,7-dimethoxy-2-phenylquinazoline
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]-6,7-dimethoxy-2-phenyl-quinazoline
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[4-(5-chloro-2-methyl-phenyl)piperazino]-6,7-dimethoxy-2-phenyl-quinazoline
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C27H27ClN4O2/c1-18-9-10-20(28)15-23(18)31-11-13-32(14-12-31)27-21-16-24(33-2)25(34-3)17-22(21)29-26(30-27)19-7-5-4-6-8-19/h4-10,15-17H,11-14H2,1-3H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
WVAXMXKQPZAGCE-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
6.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
474.182254
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C27H27ClN4O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
474.98188
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=C(C=C(C=C1)Cl)N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C5=CC=CC=C5
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=C(C=C(C=C1)Cl)N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C5=CC=CC=C5
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
50.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
474.182254
34
0
0
0
0
0
0
0
1
1