873281 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 10 10 12 12 13 13 15 15 16 16 17 18 18 19 19 19 20 20 21 22 9 11 21 22 14 7 9 11 11 14 25 10 13 9 14 15 12 23 16 19 17 24 18 26 17 27 28 20 21 29 30 31 22 32 33 34 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 8 9 14 15 18 26 3 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 3.309 4.5411 4.5411 5.4071 4.5411 3.675 3.675 3.675 5.4071 3.675 5.4071 4.5411 2.809 4.5411 5.4071 2.809 2.809 2 3.618 2.309 3.1381 5.944 5.944 2.2721 4.5411 5.944 2.499 2.2721 3.119 1.4103 4.2077 1.9446 -0.7694 -0.7694 3.7694 2.2306 -0.7694 0.7306 -1.7694 0.7306 -0.2694 -2.2694 -0.2694 -3.2694 -2.2694 1.2306 1.2306 -3.7694 -3.2694 2.2306 -3.7694 2.8184 2.8184 3.7694 -1.9594 -1.9594 1.0406 0.9206 -4.3894 -3.5794 -3.2325 -4.0794 -4.3064 2.6268 2.6268 4.271 8 8 8 8 1 8 8 8 8 8 8 8 3 3 7 7 8 10 12 13 16 18 18 20 21 22 10 13 15 12 16 17 17 20 21 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 528 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 00000371C07B38000000000000000000000000000001200000003C400000000000000001C000001E00100000000C08A1980233C483C0044088022D52D000820800252200088801066CC88C263ACCF59B863928ECC533C8E9A71080000E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(3-furylmethylene)-1-(m-tolyl)hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(3-furanylmethylidene)-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(furan-3-ylmethylidene)-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(furan-3-ylmethylidene)-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(furan-3-ylmethylidene)-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(3-furfurylidene)-1-(m-tolyl)barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H12N2O4/c1-10-3-2-4-12(7-10)18-15(20)13(14(19)17-16(18)21)8-11-5-6-22-9-11/h2-9H,1H3,(H,17,19,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UXCBMSONMKDLSL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.07970687 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H12N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)N2C(=O)C(=CC3=COC=C3)C(=O)NC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)N2C(=O)C(=CC3=COC=C3)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 2021.05.07 296.07970687 22 0 0 0 1 0 1 0 1 -1