70678513 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 35 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 12 12 13 14 14 15 15 17 17 18 18 19 11 10 16 10 16 23 11 16 24 9 10 11 12 14 15 13 20 13 21 22 17 25 18 26 19 27 19 28 1 2 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 12 8 21 13 22 9 2 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 2.866 5.4641 3.732 7.1962 5.4641 6.3301 4.5981 2.866 3.732 4.5981 5.4641 2.866 3.732 3.732 2 6.3301 3.732 2 2.866 3.1951 2.3291 4.269 5.4641 6.8671 4.269 1.4631 4.269 1.4631 4.06 -0.44 -3.44 -3.44 -3.44 -1.94 -1.94 1.06 -1.44 -2.94 -1.44 0.06 -0.44 1.56 1.56 -2.94 2.56 2.56 3.06 -1.75 -0.25 -0.13 -4.06 -1.63 1.25 1.25 2.87 2.87 8 8 8 8 8 8 8 8 14 15 17 18 14 15 17 18 19 19 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 441 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 2 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C07330000010000000000000000000000000000000003C4000000000000000010000001E0050000001AC00819800310082C000008802215210008200002000040888010000E888202A885110842000288522088B970080000E02000000000000000400000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 5-[(E)-3-(4-bromophenyl)prop-2-enylidene]hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 5-[(E)-3-(4-bromophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 5-[(E)-3-(4-bromophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 5-[(E)-3-(4-bromophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 5-[(E)-3-(4-bromophenyl)prop-2-enylidene]barbituric acid InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C13H9BrN2O3/c14-9-6-4-8(5-7-9)2-1-3-10-11(17)15-13(19)16-12(10)18/h1-7H,(H2,15,16,17,18,19)/b2-1+ InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 ODLFIJXDFCHIRY-OWOJBTEDSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 319.979654 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C13H9BrN2O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 321.12616 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C1=CC(=CC=C1C=CC=C2C(=O)NC(=O)NC2=O)Br SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C1=CC(=CC=C1/C=C/C=C2C(=O)NC(=O)NC2=O)Br Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 75.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 319.979654 19 0 0 0 1 1 0 0 1 5