58306274 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 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 17 17 18 20 20 22 22 23 23 24 25 25 26 24 16 19 21 16 20 21 19 21 35 8 9 14 10 15 11 12 11 27 28 29 13 30 16 19 17 31 18 32 18 33 34 22 23 24 36 25 37 26 26 38 39 1 2 2 2 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 12 9 30 13 19 16 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 9.8349 5.6103 6.3246 8.903 7.2566 7.6138 3.732 3.732 4.6783 4.6783 5.2619 4.9889 5.9674 2.866 2.866 6.2781 2 2 6.6353 7.5673 7.9244 8.5458 6.8994 8.8564 7.2101 8.1886 4.4272 5.2156 5.8819 4.5749 2.866 2.866 1.4631 1.4631 8.0279 8.9598 6.2928 6.796 8.3812 2.9468 1.1714 -2.2182 0.0952 0.6333 -1.0615 -1.9849 -2.9849 -1.6802 -3.2896 -2.4849 -0.7296 -0.5234 -1.4849 -3.4849 0.4271 -1.9849 -2.9849 -1.2677 1.5838 -0.111 1.7901 2.3282 2.7406 3.2787 3.4849 -3.8565 -3.5988 -2.4849 -0.2682 -0.8649 -4.1049 -1.6749 -3.2949 -1.523 1.3286 2.2003 3.7401 4.0742 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 14 15 17 20 20 22 23 24 25 8 14 15 17 18 18 22 23 24 25 26 26 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 699 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B30000010000000000000000000000001000000003C6080000000000040014000001E0050000001AC0881980031C083C000008802255250008200002102040888010064E888202AC8D191842008688522C8CBB71080800E80000000011000000000000002200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-1-(3-bromophenyl)-5-(3H-inden-1-ylmethylene)hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-1-(3-bromophenyl)-5-(3H-inden-1-ylmethylidene)-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-(3-bromophenyl)-5-(3<I>H</I>-inden-1-ylmethylidene)-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-1-(3-bromophenyl)-5-(3H-inden-1-ylmethylidene)-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-1-(3-bromophenyl)-5-(3H-inden-1-ylmethylidene)-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-1-(3-bromophenyl)-5-(3H-inden-1-ylmethylene)barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H13BrN2O3/c21-14-5-3-6-15(11-14)23-19(25)17(18(24)22-20(23)26)10-13-9-8-12-4-1-2-7-16(12)13/h1-7,9-11H,8H2,(H,22,24,26)/b17-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AGWZTAJPPDFXNU-LICLKQGHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.01095 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H13BrN2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C=C(C2=CC=CC=C21)C=C3C(=O)NC(=O)N(C3=O)C4=CC(=CC=C4)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C=C(C2=CC=CC=C21)/C=C/3\C(=O)NC(=O)N(C3=O)C4=CC(=CC=C4)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 2021.05.07 408.01095 26 0 0 0 1 1 0 0 1 -1