6103395 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 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 13 15 15 16 16 16 17 17 17 19 19 19 20 20 21 22 22 23 23 24 13 14 21 24 18 7 13 14 14 18 33 8 9 11 16 12 17 11 12 19 25 26 15 18 20 27 28 29 30 31 32 34 35 36 21 37 22 23 38 24 39 40 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 15 13 18 20 21 37 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 35 36 37 38 39 40 4.4487 7.9128 2.6691 6.1808 6.1808 7.0468 6.1808 7.0468 5.3147 6.1808 7.0468 5.3147 5.3147 7.0468 5.3147 7.9128 4.4487 6.1808 6.1808 4.4487 3.5827 3.4782 2.5 2 7.5837 4.7778 8.2228 8.4497 7.6028 4.7587 3.9118 4.1387 7.5837 5.5608 6.1808 6.8008 4.4487 3.9389 2.2478 1.3834 0.5 0.5 2.4067 3.5 0.5 2 -0.5 -1 -1 -2.5 -2 -2 1 1 2 -0.5 -0.5 2.5 -3.5 2.5 2 1.0055 0.7976 1.6636 -2.31 -2.31 -1.0369 -0.19 0.0369 0.0369 -0.19 -1.0369 2.31 -3.5 -4.12 -3.5 3.12 0.5906 0.2312 1.7284 8 8 8 8 8 8 8 8 8 8 8 3 3 7 7 8 9 10 10 21 22 23 21 24 8 9 11 12 11 12 22 23 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 574 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 00000371E07B38000000000000000000000000000001200000003C400000000000000001C000001E00100000000C0CA1980233C483C004408802AD52D000820800252000088801064CC88C263ACCF59B863928ECC533C8E9A79880400E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-5-(2-furylmethylene)-1-(2,4,6-trimethylphenyl)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-(2,4,6-trimethylphenyl)-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-(2,4,6-trimethylphenyl)-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-(2,4,6-trimethylphenyl)-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-(2,4,6-trimethylphenyl)-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-mesityl-barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H16N2O4/c1-10-7-11(2)15(12(3)8-10)20-17(22)14(16(21)19-18(20)23)9-13-5-4-6-24-13/h4-9H,1-3H3,(H,19,21,23)/b14-9- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SPMAOAUVXAYXEF-ZROIWOOFSA-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)C)N2C(=O)C(=CC3=CC=CO3)C(=O)NC2=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C(=C1)C)N2C(=O)/C(=C\C3=CC=CO3)/C(=O)NC2=O)C 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