69150096
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9.8602
9.8602
6.3301
4.5981
5.4641
6.3301
5.4641
5.4641
7.1962
6.3301
7.1962
8.0901
8.0901
8.9962
8.9962
5.4641
4.5981
3.732
4.5981
4.5981
3.732
9.8564
9.8564
2.866
3.732
2
2.866
2
5.252
4.8535
5.6762
6.0747
6.8671
8.0829
8.0829
3.9781
4.042
3.1951
3.422
4.5981
5.2181
4.0611
5.135
9.2364
9.854
10.4764
10.4764
9.854
9.2364
2.866
4.269
1.4631
2.866
1.4631
-0.5242
1.5241
-1.5
-3.5
0
1.5
-2
-3
0
-0.5
1
-0.5347
1.5347
-0.0208
1.0208
1
-4.5
-3
1.5
2.5
3
-1.5241
2.5241
2.5
4
3
4.5
4
-1.4174
-2.1077
-3.5826
-2.8923
-1.81
-1.1546
2.1546
-4.5
-2.4631
-2.69
-3.5369
-5.12
-4.5
1.19
2.81
-1.5218
-2.1441
-1.5265
2.5265
3.1441
2.5218
1.88
4.31
2.69
5.12
4.31
8
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1
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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
481
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
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
00000371E07BB0000000000000000000000000000000000000003C6080000000000000B1F400001E00100000000C0CC19F0633F6F7C81400A003266264008288292122A00998A03EEC988D6EA2C4F9DB94342A6ED01BCAE827B0D0130E20400102000240004080020400048000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(6,7-dimethoxy-2-styryl-quinazolin-4-yl)-N',N'-dimethyl-ethane-1,2-diamine
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[6,7-dimethoxy-2-(2-phenylethenyl)-4-quinazolinyl]-N',N'-dimethylethane-1,2-diamine
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[6,7-dimethoxy-2-(2-phenylethenyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[6,7-dimethoxy-2-(2-phenylethenyl)quinazolin-4-yl]-N',N'-dimethyl-ethane-1,2-diamine
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[(6,7-dimethoxy-2-styryl-quinazolin-4-yl)amino]ethyl-dimethyl-amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C22H26N4O2/c1-26(2)13-12-23-22-17-14-19(27-3)20(28-4)15-18(17)24-21(25-22)11-10-16-8-6-5-7-9-16/h5-11,14-15H,12-13H2,1-4H3,(H,23,24,25)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
MOGOLYQUNCWFJD-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
378.205576
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C22H26N4O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
378.46744
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CN(C)CCNC1=NC(=NC2=CC(=C(C=C21)OC)OC)C=CC3=CC=CC=C3
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CN(C)CCNC1=NC(=NC2=CC(=C(C=C21)OC)OC)C=CC3=CC=CC=C3
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
59.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
378.205576
28
0
0
0
1
0
1
0
1
3