21377387 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 35 8 8 8 7 7 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 8 8 9 9 9 12 12 14 14 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 10 11 13 7 10 11 11 13 27 8 12 15 16 10 13 14 18 25 17 26 19 28 29 30 31 20 21 19 32 33 22 34 23 35 24 36 24 37 1 2 2 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 9 10 13 14 26 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 2.866 2.866 6.3301 4.5981 4.5981 5.4641 4.5981 3.732 3.732 3.732 5.4641 5.4641 4.5981 2.866 3.732 2.866 2.866 5.4641 4.5981 3.732 2 3.732 2 2.866 6.001 2.3291 6.001 3.1951 3.176 2.3291 2.556 6.001 4.5981 4.269 1.4631 4.269 1.4631 4.5 -1.5 -1.5 1.5 -1.5 0 -2.5 -3 0 -1 -1 -3 0.5 0.5 -4 -2.5 1.5 -4 -4.5 2 2 3 3 3.5 -2.69 0.19 0.31 -4.31 -1.9631 -2.19 -3.0369 -4.31 -5.12 1.69 1.69 3.31 3.31 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 12 15 17 17 18 20 21 22 23 8 12 15 18 19 20 21 19 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 567 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B30000010000000000000000000000000000000003C6080000000000000014000001E0050000001AC0881980033C083C000008802255250008200002102040888010064E888202AC8D191842008688522C8CBB71080000E02000000000200000400000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-5-[(4-bromophenyl)methylene]-1-(o-tolyl)hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-5-[(4-bromophenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5<I>E</I>)-5-[(4-bromophenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-5-[(4-bromophenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-5-[(4-bromophenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-5-(4-bromobenzylidene)-1-(o-tolyl)barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H13BrN2O3/c1-11-4-2-3-5-15(11)21-17(23)14(16(22)20-18(21)24)10-12-6-8-13(19)9-7-12/h2-10H,1H3,(H,20,22,24)/b14-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FXQMKKDWGNZGEC-GXDHUFHOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 384.01095 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H13BrN2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 385.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CC=C1N2C(=O)C(=CC3=CC=C(C=C3)Br)C(=O)NC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CC=C1N2C(=O)/C(=C/C3=CC=C(C=C3)Br)/C(=O)NC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 384.01095 24 0 0 0 1 1 0 0 1 -1