52914826
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
8
8
8
7
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
4
5
5
5
6
6
7
7
8
8
8
9
9
9
10
10
11
11
12
13
13
14
14
15
16
16
17
18
18
19
20
20
21
21
22
22
23
25
26
26
26
27
27
27
28
28
28
29
29
29
15
27
23
28
24
29
8
9
12
10
11
13
12
19
17
19
10
32
33
11
30
31
34
35
36
37
14
15
16
17
18
20
22
38
21
23
39
26
25
40
24
41
25
42
24
43
44
45
46
47
48
49
50
51
52
53
54
55
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
2
1
1
2
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
3
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
4.5799
2.866
2.866
6.3465
6.3233
7.2641
6.358
5.4747
7.2067
5.4632
7.1951
6.358
6.3118
5.4641
5.44
7.172
5.4641
4.5981
7.2641
5.4285
4.5981
7.1604
3.732
3.732
6.2887
8.1282
3.7081
2
2.866
7.816
7.4254
5.2694
4.863
4.8539
5.2444
7.4004
7.8069
7.7125
4.5981
4.888
4.5981
7.6937
6.2815
8.4403
8.6639
7.8161
3.4043
3.1676
4.0119
2.31
1.4631
1.69
3.486
2.866
2.246
-2.4972
1.5171
3.5171
0.4825
-1.5173
1.9963
3.5518
-0.0074
-0.0274
-1.0074
-1.0274
1.4825
-2.5173
2.0171
-3.0072
-3.0272
3.0171
1.5171
3.038
-4.0072
3.5171
-4.0272
2.0171
3.0171
-4.5171
3.5413
-2.9872
2.0171
4.5171
-0.1422
0.5527
0.5776
-0.108
-0.8926
-1.5875
-1.6124
-0.9268
-2.7235
0.8971
-4.3109
4.1371
-4.3434
-5.1371
3.0055
3.8534
4.077
-2.4467
-3.291
-3.5277
2.5541
2.3271
1.4802
4.5171
5.1371
4.5171
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
6
6
7
7
12
13
13
14
14
15
16
17
18
20
21
22
23
12
19
17
19
14
15
16
17
18
20
22
21
23
25
24
25
24
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
516
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
0
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
00000371E07BB0000000000000000000000000000000000000003C7881000000000000B1F400001E00000000000C0CC19F0633F6F7081400A003266264008288292122A00998203FEC988F6EA2C4F9DB95342A6EC01BDAE827B0D0130E2040010200025000408002040004A000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-quinazoline
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
6,7-dimethoxy-4-[4-(2-methoxyphenyl)-1-piperazinyl]-2-methylquinazoline
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylquinazoline
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-quinazoline
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazino]-2-methyl-quinazoline
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C22H26N4O3/c1-15-23-17-14-21(29-4)20(28-3)13-16(17)22(24-15)26-11-9-25(10-12-26)18-7-5-6-8-19(18)27-2/h5-8,13-14H,9-12H2,1-4H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
CCQPDXZIANCXGP-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
394.200491
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C22H26N4O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
394.46684
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=NC2=CC(=C(C=C2C(=N1)N3CCN(CC3)C4=CC=CC=C4OC)OC)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=NC2=CC(=C(C=C2C(=N1)N3CCN(CC3)C4=CC=CC=C4OC)OC)OC
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
60
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
394.200491
29
0
0
0
0
0
0
0
1
1