4567943 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 13 13 14 14 16 17 17 16 18 11 12 15 11 15 22 12 15 23 10 11 12 10 13 14 19 16 20 17 21 18 18 24 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 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 4.5981 2.866 2.866 4.5981 6.3301 4.5981 5.4641 3.732 2.866 2.866 3.732 4.5981 3.732 2 5.4641 3.732 2 2.866 2.3291 4.269 1.4631 4.5981 6.001 1.4631 2.31 3.31 -2.69 0.31 -2.69 -2.69 -1.19 -1.19 0.31 -0.69 -2.19 -0.69 0.81 0.81 -2.19 1.81 1.81 2.31 -1 0.5 0.5 -3.31 -0.88 2.12 8 8 8 8 8 8 9 9 13 14 16 17 13 14 16 17 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 416 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371807331000010000000000000000000000000000000003C4000000000000000010000001F0050000001AC00819808310082C000008802215210008200002000040888010000E888202A885110842000288522088B970080000E00000010000000000000002000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(3-bromo-4-fluoro-phenyl)methylene]hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(3-bromo-4-fluorophenyl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(3-bromo-4-fluorophenyl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(3-bromo-4-fluorophenyl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(3-bromanyl-4-fluoranyl-phenyl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(3-bromo-4-fluoro-benzylidene)barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H6BrFN2O3/c12-7-4-5(1-2-8(7)13)3-6-9(16)14-11(18)15-10(6)17/h1-4H,(H2,14,15,16,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LQEKWUTVERQYGM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 311.95458 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H6BrFN2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 313.08 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1C=C2C(=O)NC(=O)NC2=O)Br)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1C=C2C(=O)NC(=O)NC2=O)Br)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 75.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 311.95458 18 0 0 0 0 0 0 0 1 5