747597
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35
8
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8
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6
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6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
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1
1
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24
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1
7
8
12
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23
3
1
1
5
255
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2
5.4641
8.9282
7.1962
7.1962
8.0622
6.3301
6.3301
7.1962
8.0622
5.4641
7.1962
4.5981
8.0622
3.732
4.5981
2.866
3.732
2.866
8.0622
6.5856
6.9841
5.4641
8.5991
8.5991
3.732
5.135
2.3291
3.732
7.5252
8.5991
-0.25
-0.25
-0.25
2.75
-0.25
1.25
1.25
0.25
-1.25
0.25
1.75
1.75
1.25
-1.75
1.75
0.25
1.25
-0.25
0.25
-2.75
-1.1423
-1.8326
2.37
1.56
-1.44
2.37
-0.06
1.56
-0.87
-3.06
-3.06
1
8
8
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
479
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371C07330000010000000000000000000000000000000003C4000000000000000010000001E0050000001AC00C19804310083C000008802215210008200002000040888010800E888202A885110842000288722888B970080000E02000000000000000400000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-allyl-5-[(4-bromophenyl)methylene]hexahydropyrimidine-2,4,6-trione
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
5-[(4-bromophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
5-[(4-bromophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
5-[(4-bromophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-allyl-5-(4-bromobenzylidene)barbituric acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C14H11BrN2O3/c1-2-7-17-13(19)11(12(18)16-14(17)20)8-9-3-5-10(15)6-4-9/h2-6,8H,1,7H2,(H,16,18,20)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
SBRZBPFNXZZMFR-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
2.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
333.995304
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C14H11BrN2O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
335.15274
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C=CCN1C(=O)C(=CC2=CC=C(C=C2)Br)C(=O)NC1=O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C=CCN1C(=O)C(=CC2=CC=C(C=C2)Br)C(=O)NC1=O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
66.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
333.995304
20
0
0
0
1
0
1
0
1
3