10362631
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6.2771
2.866
2.866
6.3465
6.3233
7.2641
6.358
5.4747
7.2067
5.4632
7.1951
6.358
6.3118
5.4641
5.44
7.172
5.4641
4.5981
4.5981
3.732
5.4285
7.1604
7.2641
3.732
6.2887
2
2.866
7.816
7.4254
5.2694
4.863
4.8539
5.2444
7.4004
7.8069
4.9067
7.7125
4.5981
4.5981
4.888
7.6937
7.7998
2.31
1.4631
1.69
3.486
2.866
2.246
-5.0171
2.0171
4.0171
0.9825
-1.0174
2.4963
4.0518
0.4926
0.4725
-0.5074
-0.5274
1.9824
-2.0173
2.5171
-2.5072
-2.5273
3.5171
2.0171
4.0171
2.5171
-3.5072
-3.5272
3.5379
3.5171
-4.0172
2.5171
5.0171
0.3578
1.0526
1.0776
0.392
-0.3927
-1.0875
-1.1124
-0.4268
-2.1911
-2.2235
1.3971
4.6371
-3.811
-3.8434
3.85
3.054
2.8271
1.9802
5.0171
5.6371
5.0171
8
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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
469
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BB0000400000000000000000000000000000000003C7881000000000000B1F400001E02000000000C0EC19E2637F6F7081400A003266364008288293127A009D8203EEE988D6EA2C5FBDB94342A6EC01BCAE827B0D0130E20404102000240004080820400048000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[4-(4-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-quinazoline
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[4-(4-chlorophenyl)-1-piperazinyl]-6,7-dimethoxyquinazoline
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[4-(4-chlorophenyl)piperazin-1-yl]-6,7-dimethoxyquinazoline
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[4-(4-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-quinazoline
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[4-(4-chlorophenyl)piperazino]-6,7-dimethoxy-quinazoline
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C20H21ClN4O2/c1-26-18-11-16-17(12-19(18)27-2)22-13-23-20(16)25-9-7-24(8-10-25)15-5-3-14(21)4-6-15/h3-6,11-13H,7-10H2,1-2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
UUMDQTITIOLTEC-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
384.135304
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C20H21ClN4O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
384.85934
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C4=CC=C(C=C4)Cl)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C4=CC=C(C=C4)Cl)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
384.135304
27
0
0
0
0
0
0
0
1
1