2299465 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 17 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 17 18 18 19 19 20 16 17 9 10 11 9 11 14 10 11 15 9 10 12 13 21 16 17 22 23 24 25 26 27 18 19 20 28 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 2.3008 4.9544 6.6452 4.2704 7.7345 6.8685 6.0024 5.1364 6.0024 5.1364 6.8685 4.2704 3.6276 7.7345 6.0024 2.6428 3.9696 2 3.3268 2.342 3.8718 8.0445 8.2714 7.4245 5.3824 6.0024 6.6224 1.3894 3.5389 1.9435 -0.0832 2.1435 1.0301 -1.7359 -1.7359 -0.2359 -1.7359 -0.2359 0.2641 -1.2359 -1.2359 0.2641 1.0301 0.2641 -2.7359 0.8565 1.9698 1.6226 2.7359 2.5622 -0.2108 -0.2728 0.5741 0.801 -2.7359 -3.3559 -2.7359 1.5149 3.3185 3.0372 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 00000371C07331000400000000000000000000000000000000003C4000000000000000010000001F02000000000C0281982C3300830000008802215210008200002005000888010802C888202A8953108420002887220889870080000E00000000000100000000000000020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(2-chloro-6-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-[(2-chloro-6-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-[(2-chloro-6-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-[(2-chloro-6-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-[(2-chloranyl-6-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-(2-chloro-6-fluoro-benzylidene)-1,3-dimethyl-barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H10ClFN2O3/c1-16-11(18)8(12(19)17(2)13(16)20)6-7-9(14)4-3-5-10(7)15/h3-6H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QGSWQXNKQLJFRZ-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 2021.10.14 296.0363980 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H10ClFN2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 296.68 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C(=O)C(=CC2=C(C=CC=C2Cl)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=C2Cl)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 2021.10.14 296.0363980 20 0 0 0 0 0 0 0 1 -1