5124156 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 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 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 4 5 5 5 6 6 6 7 7 8 9 10 10 11 11 12 12 14 14 14 15 16 17 18 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 13 20 36 9 19 15 16 13 19 7 8 15 8 9 16 11 12 28 10 13 29 17 30 18 31 17 18 21 32 33 34 35 22 23 24 37 38 39 42 43 44 25 40 26 41 27 45 27 46 47 1 1 1 1 2 2 1 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 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 8.9282 8.9282 6.3301 9.7942 5.4641 7.1962 4.5981 6.3301 8.0622 8.0622 4.5981 3.732 8.9282 2.866 5.4641 7.1962 3.732 2.866 9.7942 9.7942 2 10.6603 10.6603 9.7942 11.5263 10.6603 11.5263 6.3301 7.5252 5.135 3.732 4.9272 7.7331 3.732 2.3291 8.3913 2.31 1.4631 1.69 10.6603 9.2573 10.3503 11.1972 10.9703 12.0632 10.6603 12.0632 1.25 -1.75 -3.25 -0.25 -1.75 -1.75 -1.25 -1.25 -1.25 -0.25 -0.25 -1.75 0.25 -0.25 -2.75 -2.75 0.25 -1.25 -1.25 1.75 0.25 -1.75 1.25 2.75 1.75 3.25 2.75 -0.63 0.06 0.06 -2.37 -3.06 -3.06 0.87 -1.56 1.56 0.7869 0.56 -0.2869 0.63 3.06 -2.2869 -2.06 -1.2131 1.44 3.87 3.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 5 6 6 7 7 9 10 11 12 14 14 20 20 23 24 25 26 9 19 15 16 13 19 8 15 8 16 11 12 10 13 17 18 17 18 23 24 25 26 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 442 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B80000000000000000000000000000000000000003C788100000000000001F400001C00100000000C08C11F043FF096C81000A003366764008280293102A009D8203864988828E2C0D9D1842408689002C8C8271080C00EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-N-phenyl-6-[5-(p-tolyl)-3-pyridyl]pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-6-[5-(4-methylphenyl)-3-pyridinyl]-N-phenyl-4-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-6-[5-(4-methylphenyl)pyridin-3-yl]-<I>N</I>-phenylpyrimidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-6-[5-(4-methylphenyl)pyridin-3-yl]-N-phenylpyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-6-[5-(4-methylphenyl)pyridin-3-yl]-N-phenyl-pyrimidin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-methyl-6-[5-(p-tolyl)-3-pyridyl]pyrimidin-4-yl]-phenyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H20N4/c1-16-8-10-18(11-9-16)19-12-20(15-24-14-19)22-13-23(26-17(2)25-22)27-21-6-4-3-5-7-21/h3-15H,1-2H3,(H,25,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LQPYNFMMHSTWPV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.16879665 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H20N4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C2=CC(=CN=C2)C3=CC(=NC(=N3)C)NC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C2=CC(=CN=C2)C3=CC(=NC(=N3)C)NC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 50.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.16879665 27 0 0 0 0 0 0 0 1 -1