2293360
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8
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6
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6
6
6
6
6
1
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1
1
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1
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1
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7
8
9
9
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24
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25
20
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15
27
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2
2
2
1
1
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1
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1
1
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1
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1
1
1
1
1
1
6
7
10
11
13
25
1
1
13
11
27
15
28
14
2
1
1
5
255
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6.3301
9.7942
8.0622
8.0622
8.9282
7.1962
7.1962
8.0622
8.9282
8.0622
6.3301
8.9282
5.4641
3.732
4.5981
2.866
3.732
2
2.866
8.9282
2
7.4516
7.8501
9.4651
6.3301
9.4651
5.4641
4.5981
2.866
4.269
1.4631
2.866
8.3913
9.4651
1.4631
-0.25
-0.25
2.75
-0.25
1.25
1.25
0.25
-1.25
0.25
1.75
1.75
-1.75
1.25
1.25
1.75
1.75
0.25
1.25
-0.25
-2.75
0.25
-1.1423
-1.8326
1.56
2.37
-1.44
0.63
2.37
2.37
-0.06
1.56
-0.87
-3.06
-3.06
-0.06
8
8
8
8
8
8
14
14
16
17
18
19
16
17
18
19
21
21
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
514
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C07B30000000000000000000000000000000000000003C4000000000000000010000001E00100000000C00C19804310083C000008802215210008200002000000888010800C888202A8851108420002887228889870080000E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5Z)-1-allyl-5-[(E)-3-phenylprop-2-enylidene]hexahydropyrimidine-2,4,6-trione
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5Z)-5-[(E)-3-phenylprop-2-enylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5Z)-5-[(E)-3-phenylprop-2-enylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5Z)-5-[(E)-3-phenylprop-2-enylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5Z)-1-allyl-5-[(E)-3-phenylprop-2-enylidene]barbituric acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C16H14N2O3/c1-2-11-18-15(20)13(14(19)17-16(18)21)10-6-9-12-7-4-3-5-8-12/h2-10H,1,11H2,(H,17,19,21)/b9-6+,13-10-
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
ANZNGTXTGAZNGD-AWTKBBGNSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
282.100442
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C16H14N2O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
282.29396
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C=CCN1C(=O)C(=CC=CC2=CC=CC=C2)C(=O)NC1=O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C=CCN1C(=O)/C(=C\C=C\C2=CC=CC=C2)/C(=O)NC1=O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
66.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
282.100442
21
0
0
0
2
2
0
0
1
3