5394245 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 8 8 8 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 8 8 8 11 11 12 12 14 14 14 15 15 16 17 18 19 19 19 20 20 21 21 22 18 22 9 10 13 7 9 10 10 13 25 11 12 9 13 15 16 23 17 24 16 17 19 18 26 27 28 20 29 30 31 21 32 22 33 34 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 8 9 13 15 18 26 1 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 3.4782 4.4487 7.9128 6.1808 6.1808 7.0468 6.1808 5.3147 5.3147 7.0468 5.3147 7.0468 6.1808 6.1808 4.4487 5.3147 7.0468 3.5827 6.1808 2.6691 2 2.5 4.7778 7.5837 7.5837 4.4487 4.7778 7.5837 5.5608 6.1808 6.8008 2.5402 1.3834 2.2478 1.0055 0.5 0.5 3.5 0.5 2 -0.5 2 1 1 -1 -1 2.5 -2.5 2.5 -2 -2 2 -3.5 2.4067 1.6636 0.7976 -0.69 -0.69 2.31 3.12 -2.31 -2.31 -3.5 -4.12 -3.5 3.0132 1.7284 0.2312 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 11 12 14 14 18 20 21 18 22 11 12 16 17 16 17 20 21 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 520 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 00000371C07B38000000000000000000000000000001200000003C400000000000000001C000001E00100000000C0CA1980233C483C004408802AD52D000820800252200088801066CC88C263ACCF59B863928ECC533C8E9A79880000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-5-(2-furylmethylene)-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 (5Z)-5-(2-furanylmethylidene)-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>Z</I>)-5-(furan-2-ylmethylidene)-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 (5Z)-5-(furan-2-ylmethylidene)-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 (5Z)-5-(furan-2-ylmethylidene)-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 (5Z)-5-(2-furfurylidene)-1-(p-tolyl)barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H12N2O4/c1-10-4-6-11(7-5-10)18-15(20)13(14(19)17-16(18)21)9-12-3-2-8-22-12/h2-9H,1H3,(H,17,19,21)/b13-9- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PLGYEYUIBSSBMR-LCYFTJDESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 296.07970687 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H12N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 296.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)N2C(=O)C(=CC3=CC=CO3)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=CC=CO3)/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 2021.10.14 296.07970687 22 0 0 0 1 1 0 0 1 -1