6287030 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 17 8 8 8 7 7 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 15 15 17 17 18 18 19 19 20 20 21 21 22 22 23 13 14 16 7 13 14 14 16 35 8 9 24 10 25 26 11 27 28 12 29 30 12 31 32 33 34 15 16 17 18 36 19 20 21 37 22 38 23 39 23 40 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 15 13 16 17 36 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 35 36 37 38 39 40 2.866 2.866 6.3301 4.5981 4.5981 5.4641 4.5981 3.732 5.4641 3.732 5.4641 4.5981 3.732 5.4641 3.732 4.5981 2.866 2.866 3.732 2 3.732 2 2.866 5.135 3.52 3.1215 6.0747 5.6762 3.1215 3.52 5.6762 6.0747 4.1996 4.9966 6.001 2.3291 4.269 1.4631 4.269 1.4631 4.5 -1.5 -1.5 1.5 -1.5 0 -2.5 -3 -3 -4 -4 -4.5 -1 -1 0 0.5 0.5 1.5 2 2 3 3 3.5 -2.19 -2.4174 -3.1077 -3.1077 -2.4174 -3.8923 -4.5826 -4.5826 -3.8923 -4.975 -4.975 0.31 0.19 1.69 1.69 3.31 3.31 8 8 8 8 8 8 18 18 19 20 21 22 19 20 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 532 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371E07B30000400000000000000000000000000000000003C6080000000000000010000001E02100000000C2AC19824310083C000008802215210008200002005000888010802C888202A89D3108420002887228889871080000E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-5-[(4-chlorophenyl)methylene]-1-cyclohexyl-hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-5-[(4-chlorophenyl)methylidene]-1-cyclohexyl-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-[(4-chlorophenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-5-[(4-chlorophenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-5-[(4-chlorophenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-5-(4-chlorobenzylidene)-1-cyclohexyl-barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H17ClN2O3/c18-12-8-6-11(7-9-12)10-14-15(21)19-17(23)20(16(14)22)13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H,19,21,23)/b14-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XVMLYJSNFUNHIV-GXDHUFHOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 332.0927701 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H17ClN2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 332.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC(CC1)N2C(=O)C(=CC3=CC=C(C=C3)Cl)C(=O)NC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC(CC1)N2C(=O)/C(=C/C3=CC=C(C=C3)Cl)/C(=O)NC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 332.0927701 23 0 0 0 1 1 0 0 1 -1