48575 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 8 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 12 12 13 13 13 15 15 15 16 16 17 17 18 18 19 19 20 10 11 14 10 14 29 11 14 30 7 8 10 11 9 21 22 12 23 24 13 25 26 16 17 15 27 28 31 32 33 18 34 19 35 20 36 20 37 38 2 2 2 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 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 3.268 6.732 5 4.134 5.866 5 4.5 5.5 3.5 4.134 5.866 5 3 5 2 4 5.5 3.5 5 4 5.0826 4.3923 5.975 5.975 2.9174 3.6077 3.5826 2.8923 3.597 6.403 2 1.38 2 3.69 6.12 2.88 5.31 3.69 -0.2321 -0.2321 -3.232 -1.732 -1.732 -0.2321 0.634 0.634 0.634 -0.7321 -0.7321 1.5 1.5 -2.232 1.5 1.5 2.366 2.366 3.232 3.232 0.846 1.2446 0.2354 1.0325 0.4219 0.0234 1.712 2.1106 -2.042 -2.042 2.12 1.5 0.88 0.9631 2.366 2.366 3.769 3.769 8 8 8 8 8 8 12 12 16 17 18 19 16 17 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 380 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07330000000000000000000000000000000000000003C4000000000000000010000001E00100000000E00819800330082C0000088022152100002000020000008880100008888203A88D1108420002885220888071888C08F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-benzyl-5-butyl-hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-butyl-5-(phenylmethyl)-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-benzyl-5-butyl-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-benzyl-5-butyl-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-butyl-5-(phenylmethyl)-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-benzyl-5-butyl-barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H18N2O3/c1-2-3-9-15(10-11-7-5-4-6-8-11)12(18)16-14(20)17-13(15)19/h4-8H,2-3,9-10H2,1H3,(H2,16,17,18,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XDNQMQVXDKJOET-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 274.13174244 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H18N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 274.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1(C(=O)NC(=O)NC1=O)CC2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1(C(=O)NC(=O)NC1=O)CC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 75.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 274.13174244 20 0 0 0 0 0 0 0 1 -1