13714111
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4.5981
5.4641
13.3244
13.3244
8.0622
6.3301
9.7942
8.9282
4.5981
9.7942
8.0622
7.1962
7.1962
6.3301
8.9282
5.4641
10.6603
10.6603
9.7942
11.5542
11.5542
3.732
12.4603
12.4603
3.732
2.866
2.866
2
2
13.3205
14.1923
8.6728
8.2742
6.7976
7.5947
7.5947
6.7976
5.7196
6.1181
4.5981
11.547
11.547
9.2573
10.3312
2.866
2.866
1.4631
1.4631
13.9405
13.3181
12.7005
14.5002
14.7304
13.8844
3.155
2.655
0.1792
-1.8692
0.155
1.155
0.155
-1.345
1.155
-2.845
1.155
-0.345
1.655
0.155
-0.345
1.655
-0.345
-1.345
-1.845
0.1897
-1.8797
1.655
-0.3242
-1.3658
2.655
1.155
3.155
1.655
2.655
1.1791
-1.3725
1.0473
1.7376
-0.8199
-0.8199
2.13
2.13
0.2627
-0.4276
0.535
0.8096
-2.4996
-3.155
-3.155
0.535
3.775
1.345
2.965
1.1815
1.7991
1.1768
-1.9106
-1.0646
-0.8344
8
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
608
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
2
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
00000371E07BB0000400000000000000000000000000000000003C7881000000000000B1F400001E02100000000C0EC19E2633F6F7C81400A803266274008288292127A00998203EEE988D6EA2C5FBDBD4342A6ED61BCAE827B0D0130E20400102000240104080020400048020000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-N-(2-chlorophenyl)piperazine-1-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-N-(2-chlorophenyl)-1-piperazinecarboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-(2-chlorophenyl)piperazine-1-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-N-(2-chlorophenyl)piperazine-1-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-N-(2-chlorophenyl)piperazine-1-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C21H23ClN6O3/c1-30-17-11-13-16(12-18(17)31-2)24-20(26-19(13)23)27-7-9-28(10-8-27)21(29)25-15-6-4-3-5-14(15)22/h3-6,11-12H,7-10H2,1-2H3,(H,25,29)(H2,23,24,26)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
RSJCWFXTMBXPBW-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
442.152016
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C21H23ClN6O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
442.89872
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)NC4=CC=CC=C4Cl)N)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)NC4=CC=CC=C4Cl)N)OC
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
106
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
442.152016
31
0
0
0
0
0
0
0
1
6