4548882 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 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 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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 8 8 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 17 18 19 19 20 20 21 21 21 22 22 22 23 24 25 25 25 5 6 7 7 16 8 16 17 18 11 26 27 12 28 29 9 9 10 30 14 17 31 32 33 34 35 36 14 15 18 37 19 20 22 38 39 23 40 24 41 23 24 25 42 43 44 45 46 47 48 49 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 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 8.9282 9.7942 8.9282 6.3301 9.7942 8.0622 8.9282 8.0622 8.0622 7.1962 9.7942 8.0622 5.4641 6.3301 4.5981 9.7942 7.1962 5.4641 4.5981 3.732 2.866 10.6603 3.732 2.866 2 10.0063 10.4048 7.4516 7.8501 7.5252 10.4142 9.7942 9.1742 8.6822 8.0622 7.4422 6.3301 7.7331 4.9272 5.135 3.732 10.3503 11.1972 10.9703 3.732 2.3291 2.31 1.4631 1.69 1.5 0 -1.5 -3 2 2 0.5 -1 0 -1.5 3 3 -1.5 -1 -1 -1 -2.5 -2.5 -0 -1.5 -0 -1.5 0.5 -1 0.5 1.4174 2.1077 2.1077 1.4174 0.31 3 3.62 3 3 3.62 3 -0.38 -2.81 -2.81 0.31 -2.12 -2.0369 -1.81 -0.9631 1.12 -1.31 1.0369 0.81 -0.0369 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 7 8 10 10 13 13 15 15 19 20 21 21 7 16 8 16 17 18 9 9 14 17 14 18 19 20 23 24 23 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 389 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B80000000000000000000000000000000000000003C588000000000000001F000001C00000000000C08C11F043FB097081000A003366764008280293102A009D8203864988828E2C0D9D1842408688002C8C8271080C00EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-diethyl-2-methyl-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 N,N-diethyl-2-methyl-6-[5-(4-methylphenyl)-3-pyridinyl]-4-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>,<I>N</I>-diethyl-2-methyl-6-[5-(4-methylphenyl)pyridin-3-yl]pyrimidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-diethyl-2-methyl-6-[5-(4-methylphenyl)pyridin-3-yl]pyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-diethyl-2-methyl-6-[5-(4-methylphenyl)pyridin-3-yl]pyrimidin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl-[2-methyl-6-[5-(p-tolyl)-3-pyridyl]pyrimidin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H24N4/c1-5-25(6-2)21-12-20(23-16(4)24-21)19-11-18(13-22-14-19)17-9-7-15(3)8-10-17/h7-14H,5-6H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YECVZXNKCCPXQX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.20009678 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H24N4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)C1=NC(=NC(=C1)C2=CN=CC(=C2)C3=CC=C(C=C3)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)C1=NC(=NC(=C1)C2=CN=CC(=C2)C3=CC=C(C=C3)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 41.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.20009678 25 0 0 0 0 0 0 0 1 -1