45969567
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
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
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
2
2
2
3
3
3
4
4
5
5
6
6
6
7
7
7
8
8
9
9
10
11
11
12
12
13
14
14
15
16
16
17
18
18
19
19
20
20
21
22
22
23
23
24
25
25
26
26
27
27
27
28
28
29
29
30
13
27
6
7
10
8
9
11
10
17
15
17
8
31
32
9
33
34
35
38
36
37
12
13
14
15
16
18
19
39
20
22
40
23
21
41
21
42
24
43
44
24
45
25
26
46
28
47
29
48
49
50
51
30
52
30
53
54
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
2
1
1
1
1
2
1
2
1
1
1
1
2
1
1
1
1
2
1
1
1
1
1
5
255
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
3.732
5.4641
5.4641
4.5981
5.4641
4.5981
6.3301
4.5981
6.3301
5.4641
5.4641
6.3301
4.5981
6.3301
6.3301
7.2241
4.5981
4.5981
6.3301
7.2241
5.4641
8.1301
3.732
8.1301
3.732
2.866
2.866
2.866
2
2
4.386
3.9875
6.9407
6.5422
3.9875
6.5422
6.9407
4.386
6.8671
7.2169
4.0611
6.8671
7.2169
5.4641
8.6659
8.6659
4.269
2.866
2.556
2.3291
3.176
2.866
1.4631
1.4631
-2.75
0.25
-1.75
1.75
3.25
-0.25
-0.25
-1.25
-1.25
1.25
-2.75
1.75
-3.25
-3.25
2.75
1.2153
2.75
-4.25
-4.25
3.2847
-4.75
1.7292
3.25
2.7708
4.25
2.75
-3.25
4.75
3.25
4.25
0.3326
-0.3577
-0.3577
0.3326
-1.1423
-1.8326
-1.1423
-1.8326
-2.94
0.5954
-4.56
-4.56
3.9046
-5.37
1.4171
3.0829
4.56
2.13
-2.7131
-3.56
-3.7869
5.37
2.94
4.56
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
4
4
5
5
10
11
11
12
12
13
14
15
16
18
19
20
22
23
23
25
26
28
29
10
17
15
17
12
13
14
15
16
18
19
20
22
21
21
24
24
25
26
28
29
30
30
0
Compound
Canonicalized
5
2010.05.05
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
531
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
5
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BA0000000000000000000000000000000000000003C78C1020000000000B1F400001E00000000000C0CC19F0633F6F7081400A003266264008288292122A00998203F6C988E6EA2C4F9DB9534286CC013D8E82790C0000E00000000000210000000000000042000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-quinazoline
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[4-(2-methoxyphenyl)-1-piperazinyl]-2-phenylquinazoline
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylquinazoline
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-quinazoline
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[4-(2-methoxyphenyl)piperazino]-2-phenyl-quinazoline
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C25H24N4O/c1-30-23-14-8-7-13-22(23)28-15-17-29(18-16-28)25-20-11-5-6-12-21(20)26-24(27-25)19-9-3-2-4-10-19/h2-14H,15-18H2,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
FDZIDJOOTHCPRM-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
396.195011
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C25H24N4O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
396.48426
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC=CC=C43)C5=CC=CC=C5
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC=CC=C43)C5=CC=CC=C5
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
41.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
396.195011
30
0
0
0
0
0
0
0
1
1