71940 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 8 8 8 7 7 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 5 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 13 13 14 15 15 15 17 17 17 18 18 18 12 16 17 16 6 10 12 10 14 15 7 11 19 8 20 21 9 22 23 10 24 25 26 27 28 13 14 16 29 30 31 32 18 33 34 35 36 37 2 1 1 2 1 1 1 2 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 1 1 6 4 7 11 19 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 4.666 7.2641 6.3981 3.8 4.666 2.9061 2 2 2.9061 3.8 2.9176 4.666 5.5321 5.5321 4.666 6.3981 8.1301 8.9962 3.4471 1.3891 1.7909 1.7909 1.3891 3.3107 2.5124 2.2977 2.9248 3.5376 6.069 5.286 4.666 4.046 7.7316 8.5287 9.3062 9.5331 8.6862 -1.9827 -0.4827 -1.9827 -0.4827 1.0173 -1.0174 -0.5035 0.5381 1.052 0.5173 -2.0173 -0.9827 -0.4827 0.5173 2.0173 -0.9827 -0.9827 -0.4827 -1.3201 -0.3974 -1.0872 1.1218 0.432 1.5218 1.531 -2.0245 -2.6373 -2.0101 0.8273 2.0173 2.6373 2.0173 -1.4576 -1.4576 -1.0196 -0.1727 0.0542 8 8 8 8 3 8 8 4 4 5 5 6 12 13 10 12 10 14 11 13 14 1 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 0 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 00000371E07330000000000000000000000000000000000000002C4000000000000000800000001E00000000000C28E18006030803000400A80203F67C0080000100000001000138004000040E08A8000600000226008020C11000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 1,6-dimethyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,6-dimethyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-carboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 1,6-dimethyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 1,6-dimethyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 1,6-dimethyl-4-oxidanylidene-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-keto-1,6-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H19N2O3/c1-4-18-13(17)10-8-14(3)11-7-5-6-9(2)15(11)12(10)16/h8-9H,4-7H2,1-3H3/q+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JOWRFSPJFXLGGY-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 251.13956747 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H19N2O3+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 251.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C[N+](=C2CCCC(N2C1=O)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C[N+](=C2CCCC(N2C1=O)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 251.13956747 18 1 0 1 0 0 0 0 1 -1