2785936 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 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 1 2 3 4 5 5 5 6 6 6 7 7 7 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 11 8 9 10 8 10 13 9 10 14 8 9 11 12 15 16 20 21 22 23 24 25 17 26 18 27 19 28 19 29 30 1 2 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 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 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 2 3.732 2 3.732 2.866 6.6401 6.8671 6.0201 3.9781 4.5981 5.2181 1.4631 4.269 1.4631 4.269 2.866 -0.5 1 -2 -2 -0.5 -2 -0.5 0 -1.5 -1.5 -0 1 0 -3 1.5 1.5 2.5 2.5 3 -0.5369 0.31 0.5369 -3 -3.62 -3 1.19 1.19 2.81 2.81 3.62 8 8 8 8 8 8 12 12 15 16 17 18 15 16 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 441 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 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 00000371C07330000400000000000000000000000000000000003C4000000000000000010000001E02000000000C028198043300830000008802215210008200002000000888010802C888202A8951108420002887220889070080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[chloro(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-[chloro(phenyl)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-[chloro(phenyl)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-[chloro(phenyl)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-[chloranyl(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-[chloro(phenyl)methylene]-1,3-dimethyl-barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H11ClN2O3/c1-15-11(17)9(12(18)16(2)13(15)19)10(14)8-6-4-3-5-7-8/h3-7H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RMZFPGDTECZQTH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 278.0458199 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H11ClN2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 278.69 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C(=O)C(=C(C2=CC=CC=C2)Cl)C(=O)N(C1=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C(=O)C(=C(C2=CC=CC=C2)Cl)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 2021.10.14 278.0458199 19 0 0 0 0 0 0 0 1 -1