56727007 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 44 45 46 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 6 1 1 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 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 17 18 18 21 21 22 23 23 24 24 25 26 26 26 22 24 17 19 20 13 17 19 19 20 40 8 9 10 27 11 12 14 28 29 30 31 32 15 33 16 34 15 16 35 36 37 38 39 18 20 21 22 41 23 25 42 25 26 43 44 45 46 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 7 8 9 10 27 3 1 18 17 20 21 41 22 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 44 45 46 3.618 2.809 6.2731 4.5411 4.5411 5.4071 4.5411 4.5411 5.4071 3.675 3.675 5.4071 4.5411 5.4071 3.675 5.4071 3.675 3.675 5.4071 4.5411 2.809 2.809 2 3.309 2.309 3.8968 4.5411 6.0177 5.6192 3.365 3.1381 3.985 3.1381 5.944 4.7871 5.4071 6.0271 3.1381 5.944 5.944 2.2721 1.4103 1.9446 4.3984 4.2612 3.3952 3.6639 0.0761 0.0761 3.0761 0.0761 1.5761 -3.9239 -2.9239 -4.4239 -4.4239 -2.4239 -2.4239 -0.9239 -5.4239 -1.4239 -1.4239 0.5761 1.5761 0.5761 2.0761 2.0761 3.0761 3.6639 4.6149 4.6149 5.4239 -4.5439 -4.5316 -3.8413 -3.887 -4.7339 -4.9609 -2.7339 -2.7339 -5.4239 -6.0439 -5.4239 -1.1139 -1.1139 1.8861 1.7661 3.4723 5.1165 5.0595 5.9255 5.7884 8 8 3 8 8 8 8 8 8 8 8 8 1 1 7 8 8 11 12 13 13 22 23 24 22 24 10 11 12 15 16 15 16 23 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 607 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000001200000003C400000000000000001C000001E00100000000D0C81980033C483C004408802A5525000820800252200088801066CC88C263ACCF59B863928ECC533C8E9A79880C00E88000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-5-[(5-methyl-2-furyl)methylene]-1-(4-sec-butylphenyl)hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-1-(4-butan-2-ylphenyl)-5-[(5-methyl-2-furanyl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>E</I>)-1-(4-butan-2-ylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-1-(4-butan-2-ylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-1-(4-butan-2-ylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-5-[(5-methyl-2-furyl)methylene]-1-(4-sec-butylphenyl)barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H20N2O4/c1-4-12(2)14-6-8-15(9-7-14)22-19(24)17(18(23)21-20(22)25)11-16-10-5-13(3)26-16/h5-12H,4H2,1-3H3,(H,21,23,25)/b17-11+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LRXFIZNUIIBIHG-GZTJUZNOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.14230712 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H20N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(O3)C)C(=O)NC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C1=CC=C(C=C1)N2C(=O)/C(=C/C3=CC=C(O3)C)/C(=O)NC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 79.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.14230712 26 1 0 1 1 1 0 0 1 -1