6538532 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 7 8 8 8 9 9 11 12 14 14 16 17 17 18 18 19 19 19 20 21 22 22 22 23 23 23 24 24 24 12 16 10 13 15 9 10 13 13 15 27 10 11 15 11 12 14 17 18 25 22 16 26 23 20 28 21 29 20 21 24 30 31 32 33 34 35 36 37 38 39 40 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 7 10 15 11 25 8 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 4.6261 3.7601 5.4921 4.6261 3.7601 2.9511 6.3582 4.5691 5.4921 4.2601 6.3582 4.6261 5.4921 6.3582 4.6261 2 4.8479 5.4921 3.2231 5.1588 6.8951 6.8951 4.0892 6.8951 4.0892 1.8084 1.4103 2.1916 5.3494 5.2123 4.3463 4.8721 5.4921 6.1121 3.8649 -0.6739 -0.6739 2.3261 -0.6739 0.8261 0.8261 2.3261 -1.6739 -0.1739 1.3261 2.9139 -0.1739 2.9139 1.3261 3.8649 -2.1739 -2.1739 -3.6739 -3.1739 -3.1739 2.6048 4.6739 -4.6739 1.0161 2.7223 1.1361 -1.8639 -1.8639 -3.4839 -3.4839 3.1945 2.4132 2.0152 4.3095 5.1755 5.0384 -4.6739 -5.2939 -4.6739 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 9 9 14 17 18 19 19 12 16 12 14 17 18 16 20 21 20 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 578 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000001200000003C400000000000000001C000001E00100000000C0C81980033C483C004408802A5525000820800252200088801066CC88C263ACCF59B863928ECC533C8E9A79880000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-5-[(2,5-dimethyl-3-furyl)methylene]-1-(p-tolyl)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-methylphenyl)-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-methylphenyl)-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-methylphenyl)-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-methylphenyl)-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-(p-tolyl)barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H16N2O4/c1-10-4-6-14(7-5-10)20-17(22)15(16(21)19-18(20)23)9-13-8-11(2)24-12(13)3/h4-9H,1-3H3,(H,19,21,23)/b15-9+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OXBPORDPCWTCQS-OQLLNIDSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 324.11100700 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H16N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 324.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=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 CC1=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 2021.10.14 324.11100700 24 0 0 0 1 1 0 0 1 -1