6538525 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 8 8 8 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 12 12 13 16 16 17 17 18 19 19 20 20 20 21 21 22 22 22 23 24 24 24 13 18 10 14 15 7 10 14 14 15 28 12 17 10 11 15 11 13 16 25 19 20 22 18 26 21 27 24 23 29 30 31 32 23 33 34 35 36 37 38 39 40 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 8 10 15 11 25 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 3.2601 3.7601 7.2242 5.4921 5.4921 6.3582 5.4921 4.6261 3.7601 4.6261 3.7601 4.6261 2.9511 6.3582 5.4921 4.5691 6.3582 4.2601 4.6261 3.7601 6.3582 2 5.4921 4.8479 3.2231 5.1588 6.8951 6.8951 4.0892 4.0701 3.2231 3.4501 6.8951 1.8084 1.4103 2.1916 5.4921 5.3494 5.2123 4.3463 3.3649 -1.1739 -1.1739 1.8261 -1.1739 0.3261 -2.1739 0.3261 1.8261 -0.6739 0.8261 -2.6739 2.4139 -0.6739 0.8261 2.4139 -2.6739 3.3649 -3.6739 -2.1739 -3.6739 2.1048 -4.1739 4.1739 0.5161 2.2223 -2.3639 0.6361 -3.9839 -1.637 -1.8639 -2.7109 -3.9839 2.6945 1.9132 1.5152 -4.7939 3.8095 4.6755 4.5384 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 9 9 12 16 17 19 21 13 18 12 17 13 16 19 18 21 23 23 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 586 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000001200000003C400000000000000001C000001E00100000000C0C81980033C483C004408802A5525000820800252200088801066CC88C263ACCF59B863928ECC533C8E9A79880000E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-5-[(2,5-dimethyl-3-furyl)methylene]-1-(o-tolyl)hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-5-[(2,5-dimethyl-3-furanyl)methylidene]-1-(2-methylphenyl)-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>)-5-[(2,5-dimethylfuran-3-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-5-[(2,5-dimethylfuran-3-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-5-[(2,5-dimethylfuran-3-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-5-[(2,5-dimethyl-3-furyl)methylene]-1-(o-tolyl)barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H16N2O4/c1-10-6-4-5-7-15(10)20-17(22)14(16(21)19-18(20)23)9-13-8-11(2)24-12(13)3/h4-9H,1-3H3,(H,19,21,23)/b14-9+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JWDXYMDHRZXLTL-NTEUORMPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.11100700 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H16N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1N2C(=O)C(=CC3=C(OC(=C3)C)C)C(=O)NC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1N2C(=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 2021.05.07 79.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.11100700 24 0 0 0 1 1 0 0 1 -1