1082028
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3.732
4.5981
6.3301
6.3301
7.1962
6.3301
7.1962
5.4641
7.1962
5.4641
6.3301
6.3301
5.4641
7.1962
5.4641
7.1962
5.4641
7.1962
5.4641
4.5981
6.3301
8.0622
8.0622
8.9282
2.866
8.9282
9.7942
9.7942
2
7.4082
7.8067
4.8535
5.252
5.252
4.8535
7.8067
7.4082
7.7331
4.9272
4.9272
7.7331
4.9272
6.3301
7.5252
8.9282
3.2646
2.4675
8.9282
10.3312
10.3312
1.69
1.4631
2.31
-1.75
-0.25
-0.25
1.75
-1.75
-3.25
0.25
0.25
1.25
1.25
2.75
-1.25
-1.75
3.25
3.25
-2.75
-2.75
4.25
4.25
-1.25
4.75
-3.25
-4.25
-2.75
-1.25
-4.75
-3.25
-4.25
-1.75
-0.3326
0.3577
0.3577
-0.3326
1.8326
1.1423
1.1423
1.8326
2.94
2.94
-3.06
4.56
4.56
5.37
-4.56
-2.13
-0.7751
-0.7751
-5.37
-2.94
-4.56
-1.2131
-2.06
-2.2869
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
511
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
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BB0000000000000000000000000000000000000003C788100000000000001D000001E00000000000C08E19B063FF897081400A80236F76C008280293502A009D821286CD8886CAAC0F9D99624886A8002C8E8E71080000E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
ethyl 2-phenyl-4-(4-phenylpiperazin-1-yl)pyrimidine-5-carboxylate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-phenyl-4-(4-phenyl-1-piperazinyl)-5-pyrimidinecarboxylic acid ethyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
ethyl 2-phenyl-4-(4-phenylpiperazin-1-yl)pyrimidine-5-carboxylate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
ethyl 2-phenyl-4-(4-phenylpiperazin-1-yl)pyrimidine-5-carboxylate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-phenyl-4-(4-phenylpiperazino)pyrimidine-5-carboxylic acid ethyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C23H24N4O2/c1-2-29-23(28)20-17-24-21(18-9-5-3-6-10-18)25-22(20)27-15-13-26(14-16-27)19-11-7-4-8-12-19/h3-12,17H,2,13-16H2,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
XDZLNOLCLXSIPB-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
388.189926
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C23H24N4O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
388.46226
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCOC(=O)C1=CN=C(N=C1N2CCN(CC2)C3=CC=CC=C3)C4=CC=CC=C4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCOC(=O)C1=CN=C(N=C1N2CCN(CC2)C3=CC=CC=C3)C4=CC=CC=C4
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
58.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
388.189926
29
0
0
0
0
0
0
0
1
1