55731189 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 53 54 55 56 8 8 8 7 7 7 7 7 6 6 6 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 13 13 13 15 15 16 16 18 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 29 29 29 30 30 31 32 32 32 33 33 33 24 32 17 28 10 17 36 12 20 38 14 18 39 12 28 14 31 11 12 15 11 16 34 14 17 21 19 35 19 37 22 23 40 25 29 30 41 26 42 27 43 26 27 28 44 45 46 47 48 49 31 50 51 33 52 53 54 55 56 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 12.3923 8.0622 3.732 6.3301 3.732 8.9282 4.5981 8.0622 5.4641 6.3301 5.4641 4.5981 7.1962 8.0622 6.3301 7.1962 7.1962 9.7942 7.1962 2.866 6.3301 10.6603 9.7942 11.5263 2.866 11.5263 10.6603 3.732 2 6.3301 7.1962 13.2583 14.1244 4.9272 6.3301 5.7932 7.7331 3.732 8.9282 7.7331 5.7932 10.6603 9.2573 2.3291 12.0632 10.6603 1.69 1.4631 2.31 5.7932 7.1962 13.6569 12.8598 13.8144 14.6613 14.4344 -4.5 -1 4.5 -1 1.5 -2.5 3 -4 1.5 0 0.5 2 -2.5 -3 2 0.5 -1.5 -3 1.5 2 -3 -2.5 -4 -4 3 -3 -4.5 3.5 1.5 -4 -4.5 -4 -4.5 0.19 2.62 -1.31 0.19 0.88 -1.88 1.81 -2.69 -1.88 -4.31 3.31 -2.69 -5.12 2.0369 1.19 0.9631 -4.31 -5.12 -3.525 -3.525 -5.0369 -4.81 -3.9631 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 8 8 9 9 10 10 13 13 15 16 18 18 20 21 22 23 24 24 25 30 12 20 12 28 14 31 11 15 11 16 14 21 19 19 22 23 25 30 26 27 26 27 28 31 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 759 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000000000000000000000000000000000000003C608100000000000001D000001E00100000000C0CE19A063FF692C81400A8023777740082882935222009D8213E6CD88C26FAC4FD9B8639A8ECD413C8E9E7B8C1000E00400040000000000080008000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-ethoxyanilino)-N-[3-(6-methyl-4-oxo-1H-pyrimidin-2-yl)phenyl]pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-ethoxyanilino)-N-[3-(6-methyl-4-oxo-1H-pyrimidin-2-yl)phenyl]-3-pyridinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-ethoxyanilino)-<I>N</I>-[3-(6-methyl-4-oxo-1<I>H</I>-pyrimidin-2-yl)phenyl]pyridine-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-ethoxyanilino)-N-[3-(6-methyl-4-oxo-1H-pyrimidin-2-yl)phenyl]pyridine-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-ethoxyphenyl)amino]-N-[3-(6-methyl-4-oxidanylidene-1H-pyrimidin-2-yl)phenyl]pyridine-3-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-(4-keto-6-methyl-1H-pyrimidin-2-yl)phenyl]-2-(p-phenetidino)nicotinamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H23N5O3/c1-3-33-20-11-9-18(10-12-20)28-24-21(8-5-13-26-24)25(32)29-19-7-4-6-17(15-19)23-27-16(2)14-22(31)30-23/h4-15H,3H2,1-2H3,(H,26,28)(H,29,32)(H,27,30,31) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HYROOOBKSBGWBQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.18008961 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H23N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC=C(C=C1)NC2=C(C=CC=N2)C(=O)NC3=CC=CC(=C3)C4=NC(=O)C=C(N4)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC=C(C=C1)NC2=C(C=CC=N2)C(=O)NC3=CC=CC(=C3)C4=NC(=O)C=C(N4)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.18008961 33 0 0 0 0 0 0 0 1 -1