3076908
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4.5981
11.5923
11.5923
4.5981
6.3301
8.0622
7.1962
8.0622
4.5981
5.4641
6.3301
5.4641
3.732
7.1962
3.732
2.866
8.9282
8.9282
8.0622
2.866
2
2
9.8222
9.8222
10.7282
10.7282
4.5981
11.5884
12.4602
5.8626
5.0656
3.9875
4.386
6.9407
6.5422
5.0656
5.8626
2.866
2.866
1.4631
1.4631
9.815
9.815
7.5252
8.5991
5.2181
4.5981
3.9781
12.2084
11.5861
10.9685
12.7682
12.9984
12.1523
2.655
-0.3209
-2.3692
0.655
-0.345
-0.345
-1.845
-3.345
-0.345
1.155
0.655
-0.845
1.155
-0.845
2.155
0.655
-0.845
-1.845
-2.345
2.655
1.155
2.155
-0.3103
-2.3797
-0.8242
-1.8658
3.655
0.6791
-1.8725
1.63
1.63
-0.2373
-0.9276
0.5473
1.2376
-1.32
-1.32
0.035
3.275
0.845
2.465
0.3096
-2.9996
-3.655
-3.655
3.655
4.275
3.655
0.6815
1.2991
0.6768
-2.4106
-1.5646
-1.3344
8
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13
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0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
519
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
00000371E07BB0000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000C0CC19E0633F6F7481400A003266264008288292122A00998203FEC988F6EA2C4F9DB95342A6EC01BDAE827B0D0130E2040010200025000408002040004A000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
6,7-dimethoxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
6,7-dimethoxy-2-[4-(2-methoxyphenyl)-1-piperazinyl]-4-quinazolinamine
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
6,7-dimethoxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
6,7-dimethoxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
[6,7-dimethoxy-2-[4-(2-methoxyphenyl)piperazino]quinazolin-4-yl]amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C21H25N5O3/c1-27-17-7-5-4-6-16(17)25-8-10-26(11-9-25)21-23-15-13-19(29-3)18(28-2)12-14(15)20(22)24-21/h4-7,12-13H,8-11H2,1-3H3,(H2,22,23,24)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
JVELSRINSHMKQQ-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
395.19574
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C21H25N5O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
395.4549
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=CC=CC=C1N2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=CC=CC=C1N2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
86
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
395.19574
29
0
0
0
0
0
0
0
1
3