70152157
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36
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255
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2.866
2.866
4.5981
2.866
5.4641
6.3301
6.3301
4.5981
3.732
3.732
2.866
5.4641
6.3301
7.1962
7.1962
8.0901
8.0901
5.4641
8.9962
8.9962
4.5981
5.4641
3.732
3.732
4.5981
2
2.866
3.3335
4.1306
5.2087
4.8101
2.2554
2.654
4.1306
3.3335
2.3291
6.8671
8.0829
8.0829
9.5319
9.5319
4.5981
6.001
4.5981
1.69
1.4631
2.31
2.246
2.866
3.486
-0.75
-2.75
2.25
3.25
0.75
2.25
-0.75
3.25
1.75
3.75
2.25
1.75
0.25
0.75
1.75
0.2153
2.2847
-1.25
0.7292
1.7708
-0.75
-2.25
-1.25
-2.25
-2.75
-1.25
-3.75
1.275
1.275
3.1423
3.8326
2.3577
1.6674
4.225
4.225
3.56
-1.06
-0.4046
2.9046
0.4171
2.0829
-0.13
-2.56
-3.37
-0.7131
-1.56
-1.7869
-3.75
-4.37
-3.75
8
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5
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13
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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
462
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
7
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
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BB0000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000C0CC19E0633F6F7C81400A003266264008288292122A00998A03EEC988D6EE2C4F9DB94342A6ED01BCAE827B0D0030E00400002000240000080000400048000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(3,4-dimethoxyphenyl)-2-piperazin-1-yl-quinazolin-4-amine
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(3,4-dimethoxyphenyl)-2-(1-piperazinyl)-4-quinazolinamine
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(3,4-dimethoxyphenyl)-2-piperazin-1-ylquinazolin-4-amine
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(3,4-dimethoxyphenyl)-2-piperazin-1-yl-quinazolin-4-amine
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3,4-dimethoxyphenyl)-(2-piperazinoquinazolin-4-yl)amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C20H23N5O2/c1-26-17-8-7-14(13-18(17)27-2)22-19-15-5-3-4-6-16(15)23-20(24-19)25-11-9-21-10-12-25/h3-8,13,21H,9-12H2,1-2H3,(H,22,23,24)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
NOPBLWOROFDLCR-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
365.185175
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C20H23N5O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
365.42892
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=C(C=C(C=C1)NC2=NC(=NC3=CC=CC=C32)N4CCNCC4)OC
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=C(C=C(C=C1)NC2=NC(=NC3=CC=CC=C32)N4CCNCC4)OC
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
71.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
365.185175
27
0
0
0
0
0
0
0
1
3