1470719 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 7 7 7 7 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 2 2 2 3 3 4 4 5 5 6 7 7 8 9 9 9 10 10 11 11 12 13 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 22 8 20 6 7 9 6 12 12 13 14 21 8 10 11 13 23 24 25 15 26 16 27 14 28 18 17 29 17 30 31 19 32 22 33 34 35 36 22 37 38 1 1 1 1 1 2 1 2 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 2 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 2.866 2.866 4.5981 5.4641 7.1962 3.732 2.866 3.732 2 2 3.732 5.4641 4.5981 6.3301 2 3.732 2.866 6.3301 7.1962 2.866 8.0622 8.0622 2.31 1.4631 1.69 1.4631 4.269 4.5981 1.4631 4.269 2.866 5.7932 7.1962 3.486 2.866 2.246 8.5991 8.5991 2 0 0 1.5 0.5 0.5 -1 1.5 0.5 -1.5 -1.5 0.5 2 0 -2.5 -2.5 -3 -1 -1.5 3 0 -1 1.0369 0.81 -0.0369 -1.19 -1.19 2.62 -2.81 -2.81 -3.62 -1.31 -2.12 3 3.62 3 0.31 -1.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 7 7 8 10 11 14 15 16 18 19 21 6 12 12 13 14 21 8 10 11 13 15 16 18 17 17 19 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 335 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BA0000000000000000000000000000000000000003C588000000000000001F000001E0000000000080CC197063FF697081400A001366764048288293142A009D8203B64988E68E2C0D9D1952408688002D8C8271000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-methoxy-N-methyl-N-phenyl-2-(2-pyridyl)pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-methoxy-N-methyl-N-phenyl-2-(2-pyridinyl)-4-pyrimidinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-methoxy-<I>N</I>-methyl-<I>N</I>-phenyl-2-pyridin-2-ylpyrimidin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-methoxy-N-methyl-N-phenyl-2-pyridin-2-ylpyrimidin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-methoxy-N-methyl-N-phenyl-2-pyridin-2-yl-pyrimidin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [5-methoxy-2-(2-pyridyl)pyrimidin-4-yl]-methyl-phenyl-amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H16N4O/c1-21(13-8-4-3-5-9-13)17-15(22-2)12-19-16(20-17)14-10-6-7-11-18-14/h3-12H,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FLLGZHLDRRHIKJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.13241115 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H16N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.33 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C1=CC=CC=C1)C2=NC(=NC=C2OC)C3=CC=CC=N3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C1=CC=CC=C1)C2=NC(=NC=C2OC)C3=CC=CC=N3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 51.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.13241115 22 0 0 0 0 0 0 0 1 -1