3050417 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 8 8 8 7 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 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 17 17 18 18 20 20 21 21 22 15 16 19 7 13 30 15 19 35 16 19 36 8 10 23 9 24 25 14 15 16 11 26 27 12 28 29 13 31 32 33 34 17 18 20 37 21 38 22 39 22 40 41 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 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 7 4 8 10 23 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 35 36 37 38 39 40 41 7.0511 3.4682 5.319 3.7057 6.1851 4.453 3.8794 4.819 5.319 3.1133 2.1736 2 2.766 5.819 6.1851 4.453 6.819 5.319 5.319 7.319 5.819 6.819 4.3543 5.4223 4.8551 2.8033 3.5882 1.5536 2.0659 4.1806 1.69 1.4174 3.076 2.2911 6.722 3.9161 7.129 4.699 7.939 5.509 7.129 0.201 -0.1254 -2.799 2.3938 -1.299 -1.299 1.4091 1.067 0.201 0.7663 1.1083 2.0931 2.7358 1.067 -0.299 -0.299 1.067 1.933 -1.799 1.933 2.799 2.799 1.8076 1.21 1.6859 0.2293 0.3677 1.1083 0.4977 2.7923 2.6301 1.8811 3.2728 3.1344 -1.609 -1.609 0.5301 1.933 1.933 3.336 3.336 3 8 8 8 8 8 8 7 14 14 17 18 20 21 8 17 18 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 451 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000000000000003C5880000000000000010000001E00100000000E28C19804310082C0000088022152100002000020000008888108008888203A88D5118420002895228888071C88C08F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-phenyl-5-(2-piperidylmethyl)hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-phenyl-5-(2-piperidinylmethyl)-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-phenyl-5-(piperidin-2-ylmethyl)-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-phenyl-5-(piperidin-2-ylmethyl)-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-phenyl-5-(piperidin-2-ylmethyl)-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-phenyl-5-(2-piperidylmethyl)barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H19N3O3/c20-13-16(11-6-2-1-3-7-11,14(21)19-15(22)18-13)10-12-8-4-5-9-17-12/h1-3,6-7,12,17H,4-5,8-10H2,(H2,18,19,20,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UGZAKKMLMJITLL-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 301.14264148 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H19N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 301.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCNC(C1)CC2(C(=O)NC(=O)NC2=O)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCNC(C1)CC2(C(=O)NC(=O)NC2=O)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 87.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 301.14264148 22 1 0 1 0 0 0 0 1 -1