65013 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 22 22 22 14 18 10 13 8 13 14 10 13 34 7 8 10 11 12 23 9 15 24 25 26 27 28 29 30 31 32 33 16 17 19 35 20 36 22 37 38 21 39 21 40 41 42 43 44 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 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 5.4641 4.5981 6.3301 4.5981 5.4641 3.732 2.866 3.732 2.866 4.5981 2.866 2 5.4641 4.5981 2.866 2 3.732 5.4641 2 3.732 2.866 6.3301 2.866 2.654 2.2554 3.486 2.866 2.246 1.69 1.4631 2.31 3.9875 4.386 6.001 1.4631 4.269 4.8535 5.252 1.4631 4.269 2.866 6.0201 6.8671 6.6401 -1.5 3 0 0 1.5 1.5 2 0.5 0 2 3 1.5 0.5 -1 -1 -1.5 -1.5 -2.5 -2.5 -2.5 -3 -3 1.38 0.5826 -0.1077 3 3.62 3 2.0369 1.19 0.9631 -0.8923 -1.5826 1.81 -1.19 -1.19 -2.3923 -3.0826 -2.81 -2.81 -3.62 -3.5369 -3.31 -2.4631 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 15 15 16 17 19 20 8 13 10 13 8 10 16 17 19 20 21 21 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 3 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3000000000000000000000000000000000000000304000000000000000010000001E00100000000D08A19806330083C004008802255250008200002000000888010800C88820328091118C20002887220889471080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-benzyl-1-(ethoxymethyl)-5-isopropyl-pyrimidine-2,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(ethoxymethyl)-6-(phenylmethyl)-5-propan-2-ylpyrimidine-2,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-benzyl-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-benzyl-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(ethoxymethyl)-6-(phenylmethyl)-5-propan-2-yl-pyrimidine-2,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-benzyl-1-(ethoxymethyl)-5-isopropyl-pyrimidine-2,4-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MLILORUFDVLTSP-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 2021.10.14 302.16304257 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 CCOCN1C(=C(C(=O)NC1=O)C(C)C)CC2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOCN1C(=C(C(=O)NC1=O)C(C)C)CC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 58.6 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