6039556 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 9 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 22 22 23 21 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 23 39 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 4.5981 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 1.4631 2.866 4 -1 -1 2 -1 0.5 -2 -2.5 -2.5 -3.5 -3.5 -4 -0.5 -0.5 0.5 1 1 2 2.5 2.5 3.5 3.5 4 -1.69 -1.9174 -2.6077 -2.6077 -1.9174 -3.3923 -4.0826 -4.0826 -3.3923 -4.475 -4.475 0.81 0.69 2.19 2.19 3.81 4.62 8 8 8 8 8 8 18 18 19 20 21 22 19 20 21 22 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 540 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B31000000000000000000000000000000000000003C6080000000000000010000001F00100000000C28C1980C310083C000008802215210008200002000000888010800C888202A88D1108420002887228889871080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E)-1-cyclohexyl-5-[(3-fluorophenyl)methylene]hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E)-1-cyclohexyl-5-[(3-fluorophenyl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (5<I>E</I>)-1-cyclohexyl-5-[(3-fluorophenyl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E)-1-cyclohexyl-5-[(3-fluorophenyl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E)-1-cyclohexyl-5-[(3-fluorophenyl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E)-1-cyclohexyl-5-(3-fluorobenzylidene)barbituric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H17FN2O3/c18-12-6-4-5-11(9-12)10-14-15(21)19-17(23)20(16(14)22)13-7-2-1-3-8-13/h4-6,9-10,13H,1-3,7-8H2,(H,19,21,23)/b14-10+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UWQYTYBAJYVWFW-GXDHUFHOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.12232057 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H17FN2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.33 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CCC(CC1)N2C(=O)C(=CC3=CC(=CC=C3)F)C(=O)NC2=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CCC(CC1)N2C(=O)/C(=C/C3=CC(=CC=C3)F)/C(=O)NC2=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 66.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.12232057 23 0 0 0 1 1 0 0 1 -1