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2.866
4.5981
12.4583
12.4583
5.4641
7.1962
8.9282
8.0622
8.9282
5.4641
6.3301
6.3301
7.1962
4.5981
8.0622
3.732
9.7942
2.866
3.732
9.7942
8.9282
10.6882
10.6882
2
2.866
11.5942
11.5942
2
12.4545
13.3263
4.8535
5.252
6.7287
5.9316
5.9316
6.7287
7.8067
7.4082
4.9966
4.1996
10.681
10.681
1.4631
2.866
1.4631
8.3913
9.4651
13.0745
12.4521
11.8345
13.6342
13.8644
13.0183
2.905
-0.095
0.4292
-1.6192
1.405
0.405
0.405
-1.095
-2.595
0.405
1.905
-0.095
1.405
1.905
-0.095
1.405
-0.095
1.905
0.405
-1.095
-1.595
0.4397
-1.6297
1.405
-0.095
-0.0742
-1.1158
0.405
1.4291
-1.1225
0.5127
-0.1776
2.38
2.38
-0.5699
-0.5699
1.2973
1.9876
2.38
2.38
1.0596
-2.2496
1.715
-0.715
0.095
-2.905
-2.905
1.4315
2.0491
1.4268
-1.6606
-0.8146
-0.5844
8
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8
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8
16
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0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
556
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BB1000400000000000000000000000000000000003C7881000000000000B1F400001F02100000000C0EC19E2E33F6F7481400A003266264008288292127A00998203EEE988D6EA2C5FBDB94342A6EC01BCAE827B0D0130E20400102000340004080020400068000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-[(2-chloro-6-fluoro-phenyl)methyl]piperazin-1-yl]-6,7-dimethoxy-quinazolin-4-amine
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-[(2-chloro-6-fluorophenyl)methyl]-1-piperazinyl]-6,7-dimethoxy-4-quinazolinamine
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-[(2-chloranyl-6-fluoranyl-phenyl)methyl]piperazin-1-yl]-6,7-dimethoxy-quinazolin-4-amine
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
[2-[4-(2-chloro-6-fluoro-benzyl)piperazino]-6,7-dimethoxy-quinazolin-4-yl]amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C21H23ClFN5O2/c1-29-18-10-13-17(11-19(18)30-2)25-21(26-20(13)24)28-8-6-27(7-9-28)12-14-15(22)4-3-5-16(14)23/h3-5,10-11H,6-9,12H2,1-2H3,(H2,24,25,26)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
GIFSFXOHOYGCCY-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
431.152431
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C21H23ClFN5O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
431.891023
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)CC4=C(C=CC=C4Cl)F)N)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)CC4=C(C=CC=C4Cl)F)N)OC
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
76.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
431.152431
30
0
0
0
0
0
0
0
1
3