22997398
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2
9.8602
9.8602
6.3301
6.3301
5.4641
6.3301
7.1962
5.4641
7.1962
5.4641
6.3301
6.3301
7.1962
5.4641
7.1962
8.0901
5.4641
4.5981
5.4641
8.0901
8.9962
8.9962
4.5981
3.732
4.5981
3.732
4.5981
3.732
3.732
2.866
10.7282
2.866
9.8564
4.8535
5.252
7.4082
7.8067
7.8067
7.4082
5.252
4.8535
6.5422
6.9407
8.0829
4.5981
6.001
8.0829
3.1951
4.5981
3.1951
5.135
3.732
3.732
2.3291
11.0361
11.2663
10.4203
10.4764
9.854
9.2364
4.75
1.2259
3.2742
-1.75
0.25
1.75
3.25
-1.25
-1.25
-0.25
-0.25
-2.75
1.25
1.75
-3.25
2.75
1.2153
2.75
-2.75
-4.25
3.2847
1.7292
2.7708
3.25
-3.25
-4.75
-4.25
4.25
2.75
4.75
3.25
1.7225
4.25
4.2741
-1.1423
-1.8326
-1.8326
-1.1423
-0.3577
0.3326
0.3326
-0.3577
-3.3326
-2.6423
0.5954
-2.13
-4.56
3.9046
-2.94
-5.37
-4.56
4.56
2.13
5.37
2.94
1.1844
2.0304
2.2606
4.2765
4.8941
4.2718
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0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
620
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
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BB0000400000000000000000000000000000000003C78C1020000000000B1F400001E02000000000C0EC19F2633F6F7081400A003266264008288292127A00998203EEE988D6EA2C5FBDB94342A6EC01BCAE827B0D0130E24400102000240004880020400048000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(4-benzylpiperazin-1-yl)-2-(4-chlorophenyl)-6,7-dimethoxy-quinazoline
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(4-chlorophenyl)-6,7-dimethoxy-4-[4-(phenylmethyl)-1-piperazinyl]quinazoline
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(4-benzylpiperazin-1-yl)-2-(4-chlorophenyl)-6,7-dimethoxyquinazoline
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(4-chlorophenyl)-6,7-dimethoxy-4-[4-(phenylmethyl)piperazin-1-yl]quinazoline
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(4-benzylpiperazino)-2-(4-chlorophenyl)-6,7-dimethoxy-quinazoline
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C27H27ClN4O2/c1-33-24-16-22-23(17-25(24)34-2)29-26(20-8-10-21(28)11-9-20)30-27(22)32-14-12-31(13-15-32)18-19-6-4-3-5-7-19/h3-11,16-17H,12-15,18H2,1-2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
OMZJJNMHRKQXIV-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.5
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
COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Cl)N4CCN(CC4)CC5=CC=CC=C5)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Cl)N4CCN(CC4)CC5=CC=CC=C5)OC
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