177236 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 45 46 47 48 49 50 51 52 8 8 8 8 8 8 7 7 6 6 6 6 6 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 2 3 3 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 18 18 19 19 20 20 21 21 22 22 23 24 26 27 28 29 29 29 30 30 30 9 18 10 25 17 45 17 26 29 27 30 25 26 25 27 10 11 12 17 31 13 15 14 16 19 32 20 33 21 34 22 35 36 37 38 23 39 24 40 23 41 24 42 43 44 28 28 46 47 48 49 50 51 52 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 10 2 9 17 31 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 45 46 47 48 49 50 51 52 8.5622 6.3301 6.3301 8.0622 2.866 4.5981 4.5981 5.4641 8.0622 7.1962 8.9282 7.5622 9.7942 6.5622 8.9282 8.0622 7.1962 9.5622 10.6603 6.0622 9.7942 7.5622 10.6603 6.5622 5.4641 3.732 4.5981 3.732 2 5.4641 6.6592 9.7942 6.2522 8.3913 8.6822 9.5622 10.1822 9.5622 11.1972 5.4422 9.7942 7.8722 11.1972 6.2522 6.3301 3.1951 2.31 1.4631 1.69 5.7741 6.001 5.1541 0.4151 -0.451 1.549 1.549 -0.451 2.549 -0.451 1.049 -0.451 0.049 -0.951 -1.317 -0.451 -1.317 -1.951 -2.183 1.049 0.4151 -0.951 -2.183 -2.451 -3.049 -1.951 -3.049 0.049 0.049 1.549 1.049 0.049 3.049 0.359 0.169 -0.7801 -2.261 -2.183 -0.2049 0.4151 1.0351 -0.641 -2.183 -3.071 -3.586 -2.261 -3.586 2.169 1.359 0.586 0.359 -0.4879 2.5121 3.359 3.586 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 10 11 11 12 12 13 14 15 16 19 20 21 22 26 27 25 26 25 27 2 13 15 14 16 19 20 21 22 23 24 23 24 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 506 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000000000000003C608000000000000001D000001E00000800000C54A19A02339C96081600A80220F26C028288292122A0099821766C988D2F36C4795C8C74282FE00F4BA82788C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenyl-propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[(4,6-dimethoxy-2-pyrimidinyl)oxy]-3-methoxy-3,3-diphenylpropanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenyl-propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenyl-propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H22N2O6/c1-27-17-14-18(28-2)24-21(23-17)30-19(20(25)26)22(29-3,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FEJVSJIALLTFRP-LJQANCHMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 410.14778643 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H22N2O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 410.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=NC(=N1)OC(C(=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=NC(=N1)O[C@H](C(=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 100 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 410.14778643 30 1 1 0 0 0 0 0 1 -1