7325584 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 29 30 31 32 33 34 35 36 37 38 39 40 41 35 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 9 9 11 11 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 22 22 23 23 24 24 25 25 26 21 8 10 12 8 9 10 10 12 28 8 11 12 14 15 13 27 16 18 19 29 20 30 17 31 22 23 32 33 34 21 35 21 36 24 37 25 38 26 39 26 40 41 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 7 8 12 11 27 13 2 1 13 11 18 16 31 17 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 29 30 31 32 33 34 35 36 37 38 39 40 41 5.4641 3.732 7.1962 5.4641 5.4641 6.3301 4.5981 4.5981 5.4641 6.3301 3.732 5.4641 3.732 4.5981 6.3301 2.866 2.866 4.5981 4.5981 6.3301 5.4641 3.732 2 3.732 2 2.866 3.1951 6.8671 4.0611 6.8671 2.3291 4.9081 5.135 4.2881 4.0611 6.8671 4.269 1.4631 4.269 1.4631 2.866 -5.25 -1.25 -1.25 1.75 -1.25 0.25 0.25 -0.75 -2.25 -0.75 0.75 0.75 1.75 -2.75 -2.75 2.25 3.25 2.25 -3.75 -3.75 -4.25 3.75 3.75 4.75 4.75 5.25 0.44 0.56 -2.44 -2.44 1.94 1.7131 2.56 2.7869 -4.06 -4.06 3.44 3.44 5.06 5.06 5.87 8 8 8 8 8 8 8 8 8 8 8 8 9 9 14 15 17 17 19 20 22 23 24 25 14 15 19 20 22 23 21 21 24 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 641 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B30000010000000000000000000000000000000003C6080000000000000014000001E0050000001AC0881980033C083C000008802255250008200002102040888010064E888202AC8D191842008688522C8CBB71080000E00002000000000000000400000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-1-(4-bromophenyl)-5-[(E)-2-methyl-3-phenyl-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 (5E)-1-(4-bromophenyl)-5-[(E)-2-methyl-3-phenylprop-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>)-1-(4-bromophenyl)-5-[(<I>E</I>)-2-methyl-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-1-(4-bromophenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-1-(4-bromophenyl)-5-[(E)-2-methyl-3-phenyl-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 (5E)-1-(4-bromophenyl)-5-[(E)-2-methyl-3-phenyl-prop-2-enylidene]barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H15BrN2O3/c1-13(11-14-5-3-2-4-6-14)12-17-18(24)22-20(26)23(19(17)25)16-9-7-15(21)8-10-16/h2-12H,1H3,(H,22,24,26)/b13-11+,17-12+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RYBJEHCXJKPELE-QKIOLIMFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.02660 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H15BrN2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=CC1=CC=CC=C1)C=C2C(=O)NC(=O)N(C2=O)C3=CC=C(C=C3)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C/C(=C\C1=CC=CC=C1)/C=C/2\C(=O)NC(=O)N(C2=O)C3=CC=C(C=C3)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.02660 26 0 0 0 2 2 0 0 1 -1