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 10 11 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 6.3301 5.4641 4.5981 2.866 3.732 5.4641 4.5981 2.866 3.732 3.732 2 6.3301 3.732 2 2.866 3.1951 2.3291 4.269 6.8671 5.4641 4.269 1.4631 4.269 1.4631 4.06 -0.44 -3.44 -3.44 -1.94 -3.44 -1.94 1.06 -1.44 -1.44 -2.94 0.06 -0.44 1.56 1.56 -2.94 2.56 2.56 3.06 -1.75 -0.25 -0.13 -1.63 -4.06 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 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 441 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07330000010000000000000000000000000000000003C4000000000000000010000001E0050000001AC00819800310082C000008802215210008200002000040888010000E888202A885110842000288522088B970080000E02000000000000000400000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(E)-3-(4-bromophenyl)prop-2-enylidene]hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(E)-3-(4-bromophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(<I>E</I>)-3-(4-bromophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(E)-3-(4-bromophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(E)-3-(4-bromophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(E)-3-(4-bromophenyl)prop-2-enylidene]barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 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 1.0.6 InChI iupac.org 2021.05.07 ODLFIJXDFCHIRY-OWOJBTEDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.97965 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H9BrN2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.13 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C=CC=C2C(=O)NC(=O)NC2=O)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1/C=C/C=C2C(=O)NC(=O)NC2=O)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 75.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.97965 19 0 0 0 1 1 0 0 1 -1