65697467 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 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 2 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 19 19 19 20 20 20 21 21 21 18 19 14 21 18 7 9 22 7 17 8 29 30 8 10 11 12 13 18 15 23 16 24 17 25 15 16 26 27 28 20 31 32 33 34 35 36 37 38 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 2 1 1 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 3.732 11.5263 4.5981 8.0622 7.1962 6.3301 7.1962 6.3301 8.9282 5.4641 8.9282 9.7942 5.4641 10.6603 9.7942 10.6603 6.3301 4.5981 2.866 2 12.3923 8.0622 8.3913 9.7942 4.9272 9.7942 11.1972 6.3301 6.8671 5.7932 3.2646 2.4675 1.69 1.4631 2.31 12.7023 12.9292 12.0823 -0.155 -1.655 1.345 0.345 -1.155 1.345 -0.155 0.345 -0.155 -0.155 -1.155 0.345 -1.155 -1.155 -1.655 -0.155 -1.655 0.345 0.345 -0.155 -1.155 0.965 -1.465 0.965 -1.465 -2.275 0.155 -2.275 1.655 1.655 0.8199 0.8199 0.3819 -0.465 -0.6919 -1.6919 -0.845 -0.6181 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 8 9 9 10 11 12 13 14 14 7 17 8 10 11 12 13 15 16 17 15 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 332 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07330000000000000000000000000000000000000003C400000000000000001C000001E00100000000C0CE19A063FFE92C81400A80236F76C0082882935322009D8213E7CD88C667AC4BD9B9631A86ED013C8E9E7B440000A00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 3-amino-2-(4-methoxyanilino)pyridine-4-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-2-(4-methoxyanilino)-4-pyridinecarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 3-amino-2-(4-methoxyanilino)pyridine-4-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 3-amino-2-(4-methoxyanilino)pyridine-4-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 3-azanyl-2-[(4-methoxyphenyl)amino]pyridine-4-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-2-(p-anisidino)isonicotinic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H17N3O3/c1-3-21-15(19)12-8-9-17-14(13(12)16)18-10-4-6-11(20-2)7-5-10/h4-9H,3,16H2,1-2H3,(H,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MRTRDLBATHJHPZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 287.12699141 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H17N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 287.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C(C(=NC=C1)NC2=CC=C(C=C2)OC)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C(C(=NC=C1)NC2=CC=C(C=C2)OC)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 86.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 287.12699141 21 0 0 0 0 0 0 0 1 -1