6538517 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 12 12 14 14 15 15 16 16 17 17 17 18 18 19 20 20 21 21 21 22 23 23 24 24 25 10 11 13 22 25 7 10 11 11 13 28 8 12 15 17 10 13 14 18 26 16 27 19 29 20 21 30 31 32 19 33 34 22 35 36 37 38 23 24 39 25 40 41 2 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 9 10 13 14 27 16 2 1 16 14 21 20 35 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 3.675 7.1391 5.4071 3.618 5.4071 6.2731 5.4071 4.5411 4.5411 4.5411 6.2731 6.2731 5.4071 3.675 4.5411 3.675 3.675 6.2731 5.4071 2.809 4.5411 2.809 2 2.309 3.309 6.81 3.1381 6.81 4.0041 3.985 3.1381 3.365 6.81 5.4071 2.2721 4.8511 5.078 4.2311 1.4103 1.9446 3.6734 -1.5194 -1.5194 1.4806 3.5684 -1.5194 -0.0194 -2.5194 -3.0194 -0.0194 -1.0194 -1.0194 -3.0194 0.4806 0.4806 -4.0194 1.4806 -2.5194 -4.0194 -4.5194 1.9806 1.9806 2.9806 3.5684 4.5194 4.5194 -2.7094 0.1706 0.2906 -4.3294 -1.9825 -2.2094 -3.0564 -4.3294 -5.1394 1.6706 1.4436 2.2906 2.5175 3.3768 5.021 5.021 8 8 8 8 8 8 8 8 8 8 8 4 4 7 7 8 12 15 18 22 23 24 22 25 8 12 15 18 19 19 23 24 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 637 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000001200000003C400000000000000001C000001E00100000000C0CA1980233C483C004408802AD52D000820800252200088801066CC88C263ACCF59B863928ECC533C8E9A79880000E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-5-[(E)-3-(2-furyl)-2-methyl-prop-2-enylidene]-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-[(E)-3-(2-furanyl)-2-methylprop-2-enylidene]-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-[(<I>E</I>)-3-(furan-2-yl)-2-methylprop-2-enylidene]-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-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]-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-[(E)-3-(furan-2-yl)-2-methyl-prop-2-enylidene]-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-[(E)-3-(2-furyl)-2-methyl-prop-2-enylidene]-1-(o-tolyl)barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H16N2O4/c1-12(10-14-7-5-9-25-14)11-15-17(22)20-19(24)21(18(15)23)16-8-4-3-6-13(16)2/h3-11H,1-2H3,(H,20,22,24)/b12-10+,15-11+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GPHFVWVJJQDPDC-NZWDAJRTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.11100700 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H16N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1N2C(=O)C(=CC(=CC3=CC=CO3)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/C(=C/C3=CC=CO3)/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 2021.05.07 336.11100700 25 0 0 0 2 2 0 0 1 -1