5389289 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 8 8 8 8 8 7 7 7 7 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 2 2 3 3 4 4 5 6 6 7 7 8 8 9 10 10 11 11 13 13 13 15 16 17 17 17 18 18 19 20 20 20 22 22 22 23 23 23 13 15 12 16 20 21 14 23 21 10 12 12 14 9 15 16 11 17 14 24 21 25 26 18 19 28 29 30 19 27 31 22 32 33 34 35 36 37 38 39 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 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 9.7942 6.3301 12.3923 2.866 11.5263 5.4641 4.5981 8.0622 7.1962 4.5981 3.732 5.4641 10.6603 3.732 8.9282 7.1962 4.5981 8.9282 8.0622 13.2583 11.5263 14.1244 2 3.1951 10.2617 11.0588 9.4651 5.2181 4.5981 3.9781 8.0622 13.6569 12.8598 13.8144 14.6613 14.4344 2.31 1.4631 1.69 0.5 -1.5 -0 -1.5 1.5 0 -1.5 0.5 -0 0.5 0 -1 -0 -1 -0 -1 1.5 -1 -1.5 0.5 0.5 -0 -1 0.31 -0.4749 -0.4749 -1.31 1.5 2.12 1.5 -2.12 0.9749 0.9749 -0.5369 -0.31 0.5369 -0.4631 -0.69 -1.5369 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 9 10 11 15 16 18 10 12 12 14 9 15 16 11 14 18 19 19 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 373 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E073B8000000000000000000000000000000000000002C580000000000000001E000001E00080000000808A19602339C96081400AA0124F26C02928C292122A0199820766C988D2E8044E9CF0E9C28CE481B4260206000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-[6-(4-methoxy-6-methyl-pyrimidin-2-yl)oxypyridazin-3-yl]oxyacetate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[6-[(4-methoxy-6-methyl-2-pyrimidinyl)oxy]-3-pyridazinyl]oxy]acetic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-[6-(4-methoxy-6-methylpyrimidin-2-yl)oxypyridazin-3-yl]oxyacetate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-[6-(4-methoxy-6-methylpyrimidin-2-yl)oxypyridazin-3-yl]oxyacetate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-[6-(4-methoxy-6-methyl-pyrimidin-2-yl)oxypyridazin-3-yl]oxyethanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[6-(4-methoxy-6-methyl-pyrimidin-2-yl)oxypyridazin-3-yl]oxyacetic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H16N4O5/c1-4-21-13(19)8-22-10-5-6-11(18-17-10)23-14-15-9(2)7-12(16-14)20-3/h5-7H,4,8H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZXXRZBLBCWQDTF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.11206962 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H16N4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.30 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)COC1=NN=C(C=C1)OC2=NC(=CC(=N2)OC)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)COC1=NN=C(C=C1)OC2=NC(=CC(=N2)OC)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.11206962 23 0 0 0 0 0 0 0 1 -1