12938 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 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 7 7 6 6 6 6 6 6 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 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 12 12 12 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 10 11 13 16 10 13 16 11 13 31 8 9 10 11 12 26 27 14 15 28 29 30 17 32 18 33 20 19 34 19 35 36 21 22 23 37 24 38 25 39 25 40 41 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 7 8 9 10 11 3 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 31 32 33 34 35 36 37 38 39 40 41 2.866 6.3301 4.5981 2 3.732 5.4641 4.5981 4.0981 5.0981 3.732 5.4641 3.0981 4.5981 6.0981 4.5981 2.866 6.5981 5.0981 6.0981 2.866 2 3.732 2 3.732 2.866 4.6807 3.9904 3.0981 2.4781 3.0981 6.001 6.4081 3.9781 7.2181 4.7881 6.4081 1.4631 4.269 1.4631 4.269 2.866 1.201 1.201 -1.799 -0.299 -0.299 -0.299 1.201 2.067 2.067 0.701 0.701 2.067 -0.799 2.067 2.933 -0.799 2.933 3.799 3.799 -1.799 -2.299 -2.299 -3.299 -3.299 -3.799 2.279 2.6776 2.687 2.067 1.447 -0.609 1.53 2.933 2.933 4.336 4.336 -1.989 -1.989 -3.609 -3.609 -4.419 3 8 8 8 8 8 8 8 8 8 8 8 8 7 9 9 14 15 17 18 20 20 21 22 23 24 8 14 15 17 18 19 19 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 576 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000000000000003C6080000000000000014000001E00100000000E00819800330083C000008802215210008200002400000888010004C888203A88D5118421086885228889871888C08F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzoyl-5-ethyl-5-phenyl-hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzoyl-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzoyl-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzoyl-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-ethyl-5-phenyl-1-(phenylcarbonyl)-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzoyl-5-ethyl-5-phenyl-barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H16N2O4/c1-2-19(14-11-7-4-8-12-14)16(23)20-18(25)21(17(19)24)15(22)13-9-5-3-6-10-13/h3-12H,2H2,1H3,(H,20,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QMOWPJIFTHVQMB-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 336.11100700 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H16N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 336.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1(C(=O)NC(=O)N(C1=O)C(=O)C2=CC=CC=C2)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1(C(=O)NC(=O)N(C1=O)C(=O)C2=CC=CC=C2)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 83.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 336.11100700 25 1 0 1 0 0 0 0 1 -1