40627599 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 35 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 12 12 13 13 14 14 14 15 15 15 16 16 17 18 19 19 20 18 17 9 10 11 9 11 14 10 11 15 9 10 12 13 21 16 17 22 23 24 25 26 27 18 28 19 20 20 29 30 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 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 25 26 27 28 29 30 5.4641 2 3.732 5.4641 7.1962 5.4641 6.3301 4.5981 4.5981 5.4641 6.3301 3.732 3.732 5.4641 7.1962 4.5981 2.866 4.5981 2.866 3.732 3.1951 4.8441 5.4641 6.0841 7.5062 7.7331 6.8862 5.135 2.3291 3.732 3 1 -2 1 -2 -2 -0.5 -0.5 -1.5 -0 -1.5 -0 1 -3 0 1.5 1.5 2.5 2.5 3 -0.31 -3 -3.62 -3 -0.5369 0.31 0.5369 1.19 2.81 3.62 8 8 8 8 8 8 13 13 16 17 18 19 16 17 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 468 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 0 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 00000371C07331000010000000000000000000000000000000003C4000000000000000010000001F0040000001AC0081980C3300830000008802215210008200002000040888010800E888202A885110842000288722088B970080000E00000010000000000000002000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(5-bromo-2-fluoro-phenyl)methylene]-1,3-dimethyl-hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(5-bromo-2-fluorophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(5-bromo-2-fluorophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(5-bromo-2-fluorophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(5-bromanyl-2-fluoranyl-phenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(5-bromo-2-fluoro-benzylidene)-1,3-dimethyl-barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H10BrFN2O3/c1-16-11(18)9(12(19)17(2)13(16)20)6-7-5-8(14)3-4-10(7)15/h3-6H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZQUBPUSBAYZWGI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.98588 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H10BrFN2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 341.13 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C(=O)C(=CC2=C(C=CC(=C2)Br)F)C(=O)N(C1=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C(=O)C(=CC2=C(C=CC(=C2)Br)F)C(=O)N(C1=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 57.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.98588 20 0 0 0 0 0 0 0 1 -1