1909759 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 2 3 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 18 19 19 19 20 20 21 22 9 10 21 22 13 7 9 10 10 13 26 11 12 9 13 15 16 23 17 24 16 17 19 18 25 27 28 20 21 29 30 31 22 32 33 34 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 8 9 13 15 25 18 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 2.809 6.2731 2.309 4.5411 4.5411 5.4071 4.5411 3.675 3.675 5.4071 3.675 5.4071 4.5411 4.5411 2.809 3.675 5.4071 2.809 4.5411 3.618 2 3.309 3.1381 5.944 2.2721 5.944 3.1381 5.944 3.9211 4.5411 5.1611 4.2077 1.4103 3.6734 -0.2694 -0.2694 4.2694 2.7306 -0.2694 1.2306 -1.2694 1.2306 0.2306 0.2306 -1.7694 -1.7694 1.7306 -3.2694 1.7306 -2.7694 -2.7694 2.7306 -4.2694 3.3184 3.3184 4.2694 -1.4594 -1.4594 1.4206 1.5406 -3.0794 -3.0794 -4.2694 -4.8894 -4.2694 3.1268 3.1268 4.771 8 8 8 8 8 8 8 8 8 8 8 3 3 7 7 11 12 14 14 18 18 20 21 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 00000371C07B38000000000000000000000000000001200000003C400000000000000001C000001E00100000000C08A1980233C483C0044088022D52D000820800252200088801066CC88C263ACCF59B863928ECC533C8E9A71080000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-5-(3-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 (5E)-5-(3-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>E</I>)-5-(furan-3-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 (5E)-5-(furan-3-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 (5E)-5-(furan-3-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 (5E)-5-(3-furfurylidene)-1-(p-tolyl)barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H12N2O4/c1-10-2-4-12(5-3-10)18-15(20)13(14(19)17-16(18)21)8-11-6-7-22-9-11/h2-9H,1H3,(H,17,19,21)/b13-8+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SBMGYJWFXRUVER-MDWZMJQESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 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=COC=C3)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=COC=C3)/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