22997397
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3.011
0
7.1441
10.8712
10.8712
7.3411
7.3411
6.4751
7.3411
8.2071
6.4751
8.2071
6.4751
7.3411
7.3411
8.2071
6.4751
8.2071
9.1011
6.4751
5.609
6.4751
9.1011
10.0071
10.0071
5.609
4.743
5.609
4.743
5.609
4.743
4.743
3.877
11.7392
3.877
10.8674
5.8645
6.263
8.4192
8.8177
8.8177
8.4192
6.263
5.8645
7.5531
7.9517
9.0939
5.609
7.012
9.0939
4.2061
5.609
4.2061
6.146
4.743
4.743
3.34
12.0471
12.2773
11.4312
11.4873
10.865
10.2474
1
8.1441
10.12
6.3755
12.751
6.5958
8.6442
3.62
5.62
7.12
8.62
4.12
4.12
5.12
5.12
2.62
6.62
7.12
2.12
8.12
6.5853
8.12
2.62
1.12
8.6547
7.0992
8.1408
8.62
2.12
0.62
1.12
9.62
8.12
10.12
8.62
7.0925
9.62
9.6441
4.2277
3.5374
3.5374
4.2277
5.0123
5.7026
5.7026
5.0123
2.0374
2.7277
5.9654
3.24
0.81
9.2746
2.43
0
0.81
9.93
7.5
10.74
8.31
6.5544
7.4004
7.6306
9.6465
10.2641
9.6418
6.3755
12.751
8
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0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
620
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BB0000600000000000000000000000000000000003C78C1020000000000B1F400001E02000000000C0EC19F2633F6F7081400A003266264008288292127A00998203EEE988D6EA2C5FBDB94342A6EC01BCAE827B0D0130E24400102000240004880020400048000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-(4-benzylpiperazin-1-yl)-2-(4-chlorophenyl)-6,7-dimethoxy-quinazoline;dihydrochloride
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(4-chlorophenyl)-6,7-dimethoxy-4-[4-(phenylmethyl)-1-piperazinyl]quinazoline;dihydrochloride
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-(4-benzylpiperazin-1-yl)-2-(4-chlorophenyl)-6,7-dimethoxyquinazoline;dihydrochloride
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(4-chlorophenyl)-6,7-dimethoxy-4-[4-(phenylmethyl)piperazin-1-yl]quinazoline;dihydrochloride
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-(4-benzylpiperazino)-2-(4-chlorophenyl)-6,7-dimethoxy-quinazoline;dihydrochloride
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C27H27ClN4O2.2ClH/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;2*1H
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
RADPEVUUSAOTNE-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
546.135609
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C27H29Cl3N4O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
547.90376
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Cl)N4CCN(CC4)CC5=CC=CC=C5)OC.Cl.Cl
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Cl)N4CCN(CC4)CC5=CC=CC=C5)OC.Cl.Cl
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
50.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
546.135609
36
0
0
0
0
0
0
0
3
1