21377390 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 53 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 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 13 13 15 15 16 16 17 17 17 18 18 19 20 21 21 22 22 23 10 20 23 12 14 8 10 12 12 14 25 9 13 15 17 11 14 16 18 24 19 26 20 27 28 29 30 19 31 32 21 22 33 23 34 1 2 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 11 10 14 16 27 20 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 3.8968 2.809 3.618 6.2731 4.5411 4.5411 5.4071 4.5411 3.675 3.675 3.675 5.4071 5.4071 4.5411 3.675 2.809 2.809 5.4071 4.5411 2.809 2 2.309 3.309 5.944 5.944 3.1381 2.2721 3.119 2.2721 2.499 5.944 4.5411 1.4103 1.9446 4.1739 -1.1739 2.4139 -1.1739 1.8261 -1.1739 0.3261 -2.1739 -2.6739 -0.6739 0.3261 -0.6739 -2.6739 0.8261 -3.6739 0.8261 -2.1739 -3.6739 -4.1739 1.8261 2.4139 3.3649 3.3649 -2.3639 0.6361 -3.9839 0.5161 -1.637 -1.8639 -2.7109 -3.9839 -4.7939 2.2223 3.8665 8 8 8 8 8 8 8 8 8 8 8 3 3 8 8 9 13 15 18 20 21 22 20 23 9 13 15 18 19 19 21 22 23 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 562 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 00000371C07B38000002000000000000000000000001200000003C400000000000000001C000001E00300000000C0C83980033C483C004408802A5525000820800252200088801066CC88C263ACCF59B863928ECC533C8E9A79880000E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-5-[(5-iodo-2-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-[(5-iodo-2-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-[(5-iodofuran-2-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-[(5-iodofuran-2-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-[(5-iodanylfuran-2-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-[(5-iodo-2-furyl)methylene]-1-(o-tolyl)barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H11IN2O4/c1-9-4-2-3-5-12(9)19-15(21)11(14(20)18-16(19)22)8-10-6-7-13(17)23-10/h2-8H,1H3,(H,18,20,22)/b11-8+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WRMCAEHTMMYYRT-DHZHZOJOSA-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 2021.05.07 421.97635 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H11IN2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.17 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1N2C(=O)C(=CC3=CC=C(O3)I)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=CC=C(O3)I)/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 2021.05.07 421.97635 23 0 0 0 1 1 0 0 1 -1