22692820
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4.5567
8.1282
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
7.6937
6.2815
2.31
1.4631
1.69
3.486
2.866
2.246
-4.4971
3.5413
1.5171
3.5171
0.4825
-1.5173
1.9963
3.5518
-0.0074
-0.0274
-1.0074
-1.0274
1.4825
-2.5173
2.0171
-3.0072
-3.0272
3.0171
1.5171
3.5171
2.0171
-4.0072
-4.0272
3.038
3.0171
-4.5171
2.0171
4.5171
-0.1422
0.5527
0.5776
-0.108
-0.8926
-1.5875
-1.6124
-0.9268
-2.691
-2.7235
0.8971
4.1371
-4.3434
-5.1371
2.5541
2.3271
1.4802
4.5171
5.1371
4.5171
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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
509
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
00000371E07BB0000600000000000000000000000000000000003C7881000000000000B1F400001E02000000000C0EC19E2633F6F7081400A003266264008288292127A00998203EEE988D6EA2C5FBDB94342A6EC01BCAE827B0D0130E20400102020240004080020404048000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-chloro-4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-quinazoline
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-chloro-4-[4-(3-chlorophenyl)-1-piperazinyl]-6,7-dimethoxyquinazoline
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-chloro-4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxyquinazoline
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-chloranyl-4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-quinazoline
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-chloro-4-[4-(3-chlorophenyl)piperazino]-6,7-dimethoxy-quinazoline
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C20H20Cl2N4O2/c1-27-17-11-15-16(12-18(17)28-2)23-20(22)24-19(15)26-8-6-25(7-9-26)14-5-3-4-13(21)10-14/h3-5,10-12H,6-9H2,1-2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
HKYMEXSDOTYDAG-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
418.096331
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C20H20Cl2N4O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
419.3044
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=C2C(=C1)C(=NC(=N2)Cl)N3CCN(CC3)C4=CC(=CC=C4)Cl)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=C2C(=C1)C(=NC(=N2)Cl)N3CCN(CC3)C4=CC(=CC=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
418.096331
28
0
0
0
0
0
0
0
1
1