5070504 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 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 1 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 9 9 9 10 11 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 21 22 22 22 23 24 25 25 26 26 27 28 28 28 29 29 29 6 8 34 8 20 10 20 19 21 6 7 30 31 32 33 15 16 13 10 14 19 13 12 14 21 17 18 35 36 25 37 26 38 23 39 24 40 41 28 42 23 24 29 43 44 27 45 27 46 47 48 49 50 51 52 53 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 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 50 51 52 53 8.9282 9.7942 8.9282 6.3301 9.7942 9.7942 10.6603 8.9282 7.1962 8.0622 5.4641 4.5981 8.0622 6.3301 10.6603 11.5263 4.5981 3.732 7.1962 9.7942 5.4641 2.866 3.732 2.866 11.5263 12.3923 12.3923 10.6603 2 9.5822 9.1836 10.0063 10.4048 8.3913 7.5252 6.3301 10.1233 11.5263 5.135 3.732 7.7331 4.9272 3.732 2.3291 11.5263 12.9292 12.9292 10.3503 11.1972 10.9703 2.31 1.4631 1.69 0.5 -1 -2.5 -4 2 1 2.5 -0.5 -2.5 -2 -2.5 -2 -1 -2 3.5 2 -1 -2.5 -3.5 -2 -3.5 -1 -0.5 -2 4 2.5 3.5 -2.5 -0.5 2.5826 1.8923 0.4174 1.1077 0.81 -0.69 -1.38 3.81 1.38 -0.69 -3.12 -3.81 -3.81 0.12 -2.31 4.62 2.19 3.81 -3.0369 -2.81 -1.9631 0.0369 -0.19 -1.0369 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 7 7 8 9 9 10 11 11 12 12 15 16 17 18 22 22 25 26 8 20 10 20 19 21 15 16 13 14 19 13 14 21 17 18 25 26 23 24 23 24 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 469 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B80000000000000000000000000000000000000003C788100000000000001F400001C00100000000C08C11F043FB096C81000A003366764008280293102A009D8A03864988828E2C0D9D1842408689002C8C8271080C00EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-N-(2-phenylethyl)-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-(2-phenylethyl)-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>-(2-phenylethyl)pyrimidin-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-(2-phenylethyl)pyrimidin-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-(2-phenylethyl)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]-phenethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H24N4/c1-18-8-10-21(11-9-18)22-14-23(17-26-16-22)24-15-25(29-19(2)28-24)27-13-12-20-6-4-3-5-7-20/h3-11,14-17H,12-13H2,1-2H3,(H,27,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JJFACNPGXICKHQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 380.20009678 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H24N4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 380.5 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)NCCC4=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)NCCC4=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 2021.05.07 380.20009678 29 0 0 0 0 0 0 0 1 -1