2274241 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 41 42 8 8 8 8 8 7 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 4 -1 8 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 17 17 19 19 20 20 21 21 22 22 23 23 24 24 15 16 18 8 8 9 15 16 16 18 37 25 10 11 26 12 27 28 13 29 30 14 31 32 14 33 34 35 36 17 18 19 20 38 21 22 23 39 24 40 25 41 25 42 2 2 2 1 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 1 2 1 1 2 1 1 1 2 1 2 1 1 1 17 15 18 19 38 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 35 36 37 38 39 40 41 42 2.866 6.3301 4.5981 2 3.732 4.5981 5.4641 2.866 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 -1.75 -1.75 1.25 4.75 4.75 -1.75 -0.25 4.25 -2.75 -3.25 -3.25 -4.25 -4.25 -4.75 -1.25 -1.25 -0.25 0.25 0.25 1.25 1.75 1.75 2.75 2.75 3.25 -2.44 -2.6674 -3.3577 -3.3577 -2.6674 -4.1423 -4.8326 -4.8326 -4.1423 -5.225 -5.225 0.06 -0.06 1.44 1.44 3.06 3.06 8 8 8 8 8 8 20 20 21 22 23 24 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 610 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 00000371E07B38000000000000000000000000000000000000003C6080000000000000010000001E00140000000C28C1980431C083D040008902255253008200002002002888010864CA88202A88D19184200068872288C9871080000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-1-cyclohexyl-5-[(4-nitrophenyl)methylene]hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-1-cyclohexyl-5-[(4-nitrophenyl)methylidene]-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>)-1-cyclohexyl-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-1-cyclohexyl-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-1-cyclohexyl-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-1-cyclohexyl-5-(4-nitrobenzylidene)barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H17N3O5/c21-15-14(10-11-6-8-13(9-7-11)20(24)25)16(22)19(17(23)18-15)12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H,18,21,23)/b14-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BMFSZMGNKZRKEB-GXDHUFHOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 343.11682065 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H17N3O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 343.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC(CC1)N2C(=O)C(=CC3=CC=C(C=C3)[N+](=O)[O-])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)[N+](=O)[O-])/C(=O)NC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 112 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 343.11682065 25 0 0 0 1 1 0 0 1 -1