68636662 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 43 44 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 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 11 12 12 12 13 13 13 14 14 14 16 16 17 17 17 18 18 19 19 20 20 21 21 22 10 11 15 7 10 11 10 14 15 7 8 23 24 25 26 9 27 28 13 29 30 12 15 31 32 17 33 34 16 35 36 18 19 37 38 39 20 40 21 41 22 42 22 43 44 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 2 1 1 1 1 1 1 2 1 2 1 1 1 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 43 44 6.3301 4.5981 2.866 5.4641 4.5981 6.3301 6.3301 7.1962 7.1962 5.4641 4.5981 3.732 8.0622 4.5981 3.732 3.732 8.0622 2.866 3.732 2 2.866 2 6.1181 5.7196 6.5422 6.9407 7.4082 7.8067 6.9841 6.5856 3.52 3.1215 8.2742 8.6728 4.8101 5.2087 8.6822 8.0622 7.4422 2.866 4.269 1.4631 2.866 1.4631 -1.5 1.5 -1.5 0 -1.5 1.5 0.5 2 3 -1 0.5 0 3.5 -2.5 -1 -3 4.5 -2.5 -4 -3 -4.5 -4 2.0826 1.3923 -0.0826 0.6077 1.4174 2.1077 3.5826 2.8923 0.5826 -0.1077 2.9174 3.6077 -3.0826 -2.3923 4.5 5.12 4.5 -1.88 -4.31 -2.69 -5.12 -4.31 8 8 8 8 8 8 16 16 18 19 20 21 18 19 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 416 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000000000000003C4000000000000000010000001E00000000000C00C1980433008300000088022152100082000020000008880108048888202A88D1118420086887228888071080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzyl-3-hexyl-hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-hexyl-3-(phenylmethyl)-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzyl-3-hexyl-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzyl-3-hexyl-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-hexyl-3-(phenylmethyl)-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzyl-3-hexyl-barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H22N2O3/c1-2-3-4-8-11-18-15(20)12-16(21)19(17(18)22)13-14-9-6-5-7-10-14/h5-7,9-10H,2-4,8,11-13H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QJKVBRRNLYMKNK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 302.16304257 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H22N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 302.37 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCN1C(=O)CC(=O)N(C1=O)CC2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCN1C(=O)CC(=O)N(C1=O)CC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 57.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 302.16304257 22 0 0 0 0 0 0 0 1 -1