68678774
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2
5.4641
5.4641
3.732
8.9446
8.9561
9.8622
12.3853
4.5981
2.866
3.732
4.5981
2
2.866
5.4641
6.3301
6.3301
8.0622
7.1962
8.0622
7.1962
8.9561
9.8047
9.8622
9.7932
10.6765
5.4641
10.6534
11.5367
11.5251
5.2087
4.8101
2.4675
3.2646
4.3426
3.9441
3.9875
4.386
1.3894
1.788
3.2646
2.4675
6.0747
5.6762
7.1962
7.1962
8.4041
10.3979
9.2527
10.6837
4.8441
5.4641
6.0841
10.6462
12.0772
12.3781
12.9258
4.5972
0.5972
-1.4028
3.5972
-2.4374
0.6319
-0.9236
-4.4773
3.0972
3.0972
4.5972
2.0972
3.5972
5.0972
1.5972
0.0972
-0.9028
-0.9028
0.5972
0.0972
-1.4028
-1.4374
-2.9473
0.1181
-3.9473
-2.4574
-2.4028
-4.4572
-2.9674
-3.9673
2.9896
3.6798
2.6223
2.6223
4.4896
5.1798
2.2049
1.5146
3.7049
3.0146
5.5722
5.5722
1.4896
2.1798
1.2172
-2.0228
-2.7411
0.4301
-4.251
-1.8374
-2.4028
-3.0228
-2.4028
-5.0772
-2.6636
-5.0972
-4.1735
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
499
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
8
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
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BB0000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000C0CE19E0637F6F7C81400A003266364008288293122A009D8203EEC988F2EE2C4F9DB873C2AEED01BDAE827B0D0130E20408102000240004081020400048000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
N4-[6-methoxy-7-(3-morpholinopropoxy)quinazolin-4-yl]benzene-1,4-diamine
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
N4-[6-methoxy-7-[3-(4-morpholinyl)propoxy]-4-quinazolinyl]benzene-1,4-diamine
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-N-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]benzene-1,4-diamine
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
N4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]benzene-1,4-diamine
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(4-aminophenyl)-[6-methoxy-7-(3-morpholinopropoxy)quinazolin-4-yl]amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C22H27N5O3/c1-28-20-13-18-19(14-21(20)30-10-2-7-27-8-11-29-12-9-27)24-15-25-22(18)26-17-5-3-16(23)4-6-17/h3-6,13-15H,2,7-12,23H2,1H3,(H,24,25,26)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
XJFJRBLNIFZTPK-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
409.21139
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C22H27N5O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
409.48148
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)N)OCCCN4CCOCC4
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)N)OCCCN4CCOCC4
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
94.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
409.21139
30
0
0
0
0
0
0
0
1
3