5142209 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 17 18 19 19 18 20 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 29 20 20 30 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 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 25 26 27 28 29 30 4.5981 2.866 4.5981 2.866 6.3301 5.4641 4.5981 3.732 4.5981 3.732 5.4641 2.866 2.866 6.3301 4.5981 3.732 2 3.732 2 2.866 2.3291 6.6401 6.8671 6.0201 3.9781 4.5981 5.2181 4.269 1.4631 1.4631 2.5 3.5 0.5 -2.5 -2.5 -1 -2.5 -1 -0.5 -2 -2 -0.5 0.5 -0.5 -3.5 1 1 2 2 2.5 -0.81 -1.0369 -0.19 0.0369 -3.5 -4.12 -3.5 0.69 0.69 2.31 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-[(3-bromo-4-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-[(3-bromo-4-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-[(3-bromo-4-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-[(3-bromo-4-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-[(3-bromanyl-4-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-(3-bromo-4-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)8(12(19)17(2)13(16)20)5-7-3-4-10(15)9(14)6-7/h3-6H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HDRIYOFPUDXUIZ-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=CC(=C(C=C2)F)Br)C(=O)N(C1=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C(=O)C(=CC2=CC(=C(C=C2)F)Br)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