7313126 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 42 35 8 8 8 7 7 7 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 12 12 13 13 16 16 17 17 18 19 20 20 21 21 22 22 22 23 23 23 24 24 25 25 26 10 14 15 10 12 14 13 22 23 14 15 32 10 11 15 11 16 17 27 20 21 18 19 18 28 19 29 30 31 24 33 25 34 35 36 37 38 39 40 26 41 26 42 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 8 10 15 11 9 27 1 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 42 8.0622 6.3301 9.7942 8.0622 8.0622 2.866 8.9282 7.1962 5.4641 7.1962 6.3301 8.0622 3.732 8.9282 8.0622 4.5981 5.4641 3.732 4.5981 8.9282 7.1962 2 2.866 8.9282 7.1962 8.0622 6.3301 4.5981 6.001 3.1951 4.5981 9.4651 9.4651 6.6592 2.31 1.4631 1.69 2.246 2.866 3.486 9.4651 6.6592 -3.5 0.5 0.5 3.5 0.5 0.5 2 2 2 1 2.5 -0.5 1 1 2.5 2.5 1 2 0.5 -1 -1 1 -0.5 -2 -2 -2.5 3.12 3.12 0.69 2.31 -0.12 2.31 -0.69 -0.69 1.5369 1.31 0.4631 -0.5 -1.12 -0.5 -2.31 -2.31 8 8 8 8 8 8 8 8 8 8 8 8 9 9 12 12 13 13 16 17 20 21 24 25 16 17 20 21 18 19 18 19 24 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 603 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000010000000000000000000000000000000003C6080000000000000014000001E0050000001AC0881980433C083C000008802255250008200002102040888010864E888202AC8D191842008688522C8CBB71080000E08002000000000001000400000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-1-(4-bromophenyl)-5-[[4-(dimethylamino)phenyl]methylene]hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-1-(4-bromophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5<I>Z</I>)-1-(4-bromophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-1-(4-bromophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-1-(4-bromophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-1-(4-bromophenyl)-5-[4-(dimethylamino)benzylidene]barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H16BrN3O3/c1-22(2)14-7-3-12(4-8-14)11-16-17(24)21-19(26)23(18(16)25)15-9-5-13(20)6-10-15/h3-11H,1-2H3,(H,21,24,26)/b16-11- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YWCUROCPEZRHNC-WJDWOHSUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 413.03750 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H16BrN3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 414.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=C(C=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 2021.10.14 CN(C)C1=CC=C(C=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 2021.10.14 69.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 413.03750 26 0 0 0 1 1 0 0 1 -1