4850
1
2
3
4
5
6
7
8
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10
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18
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20
21
22
23
24
25
26
27
28
29
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31
32
33
34
35
36
37
38
39
40
8
8
7
7
7
7
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
2
2
3
3
3
4
4
4
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11
12
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14
14
15
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16
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18
19
19
20
20
21
21
22
16
19
17
19
7
8
11
9
10
13
13
20
13
21
9
23
24
10
25
26
27
28
29
30
12
31
32
14
15
16
33
18
34
17
18
35
36
37
22
38
22
39
40
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
1
1
1
2
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
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38
39
40
10.7404
10.7404
6.3301
4.5981
3.732
2.866
5.4641
6.3301
4.5981
5.4641
7.1962
8.0622
3.732
8.9282
8.0622
9.7942
9.7942
8.9282
11.3241
2.866
2
2
5.8626
5.0656
6.5422
6.9407
4.386
3.9875
5.0656
5.8626
7.5947
6.7976
8.9282
7.5252
8.9282
11.7849
11.7849
2.866
1.4631
1.4631
1.5547
-0.0547
1.25
0.25
-1.25
0.25
1.75
0.25
1.25
-0.25
1.75
1.25
-0.25
1.75
0.25
1.25
0.25
-0.25
0.75
-1.75
-0.25
-1.25
2.225
2.225
-0.3326
0.3577
1.8326
1.1423
-0.7249
-0.7249
2.225
2.225
2.37
-0.06
-0.87
0.3353
1.1647
-2.37
0.06
-1.56
8
8
8
8
8
8
8
8
8
8
8
8
5
5
6
6
12
12
14
15
16
17
20
21
13
20
13
21
14
15
16
18
17
18
22
22
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
356
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
6
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
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BB0000000000000000000000000000001200000003C588000000000004801C000001E00000000000C04C19A073D9E97081400A002306764008288293122A009D8203EEC989D6EA2C4F95BB4342A6CC013CEA827B0D0120E20000100000040004000020000008000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]pyrimidine
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(4-piperonylpiperazino)pyrimidine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
OQDPVLVUJFGPGQ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
1.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
298.142976
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C16H18N4O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
298.33972
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=CC=N4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=CC=N4
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
50.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
298.142976
22
0
0
0
0
0
0
0
1
1