6538526 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 42 43 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 1 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 13 13 14 14 16 17 17 17 18 19 21 21 22 23 23 23 24 24 24 25 25 25 16 22 10 15 20 7 10 15 15 20 34 13 14 10 12 20 12 16 21 17 18 19 26 18 27 19 28 23 24 29 30 31 32 22 33 25 35 36 37 38 39 40 41 42 43 1 1 2 2 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 8 10 20 12 26 9 2 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 42 43 3.2601 3.7601 7.2242 5.4921 5.4921 6.3582 5.4921 4.6261 3.7601 4.6261 5.4921 3.7601 6.3582 4.6261 6.3582 2.9511 5.4921 6.3582 4.6261 5.4921 4.5691 4.2601 2 6.3582 4.8479 3.2231 6.8951 4.0892 4.8815 5.2801 6.8951 4.0892 5.1588 6.8951 1.8084 1.4103 2.1916 6.0482 6.8951 6.6682 5.3494 5.2123 4.3463 4.1149 -0.4239 -0.4239 2.5761 -0.4239 1.0761 -1.4239 1.0761 2.5761 0.0761 -3.4239 1.5761 -1.9239 -1.9239 0.0761 3.1639 -4.4239 -2.9239 -2.9239 1.5761 3.1639 4.1149 2.8548 -4.9239 4.9239 1.2661 -1.6139 -1.6139 -4.3163 -5.0065 -3.2339 -3.2339 2.9723 1.3861 3.4445 2.6632 2.2652 -5.4609 -5.2339 -4.387 4.5595 5.4255 5.2884 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 9 9 11 11 13 14 21 16 22 13 14 16 21 18 19 18 19 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 592 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 00000371E07B38000000000000000000000000000001200000003C400000000000000001C000001E00100000000C0C81980033C483C004408802A5525000820800252200088801066CC88C263ACCF59B863928ECC533C8E9A79880800E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-5-[(2,5-dimethyl-3-furyl)methylene]-1-(4-ethylphenyl)hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-5-[(2,5-dimethyl-3-furanyl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5<I>E</I>)-5-[(2,5-dimethylfuran-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-5-[(2,5-dimethylfuran-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-5-[(2,5-dimethylfuran-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-5-[(2,5-dimethyl-3-furyl)methylene]-1-(4-ethylphenyl)barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H18N2O4/c1-4-13-5-7-15(8-6-13)21-18(23)16(17(22)20-19(21)24)10-14-9-11(2)25-12(14)3/h5-10H,4H2,1-3H3,(H,20,22,24)/b16-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FLFPKXNQUQTNTF-MHWRWJLKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 338.12665706 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H18N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 338.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=CC=C(C=C1)N2C(=O)C(=CC3=C(OC(=C3)C)C)C(=O)NC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=CC=C(C=C1)N2C(=O)/C(=C/C3=C(OC(=C3)C)C)/C(=O)NC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 79.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 338.12665706 25 0 0 0 1 1 0 0 1 -1