5203211 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 6 6 7 7 7 8 9 9 10 11 11 12 12 13 13 14 14 14 15 16 16 17 18 18 19 19 20 21 22 22 23 23 24 25 25 25 26 27 28 28 28 29 29 29 5 8 31 8 17 9 17 20 24 6 7 30 12 13 32 33 34 10 10 11 35 15 20 18 36 19 37 15 16 24 38 22 23 28 21 39 21 40 41 45 26 42 27 43 44 26 27 29 46 47 48 49 50 51 52 53 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 5 1 6 7 30 3 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 8.0622 8.0622 7.1962 10.6603 8.9282 5.4641 6.3301 4.5981 9.7942 10.6603 8.9282 7.1962 9.7942 4.5981 3.732 5.4641 2.866 3.732 2.866 10.6603 2 9.2573 8.3913 10.3503 11.1972 10.9703 7.5252 11.1972 8.3913 6.3301 11.1972 8.3913 7.7331 5.135 3.732 4.9272 9.7942 3.732 2.3291 10.3503 11.1972 10.9703 2.31 1.4631 1.69 0.5 -1 -2.5 -4 1 2 0.5 -0.5 -2 -1 -2.5 2.5 2.5 -2.5 -2 -2 -2 3.5 3.5 -3.5 4 -1 -2.5 -3.5 -1 -0.5 -2 -2.5 -0.5 1.31 0.81 -0.0369 0.19 1.0369 -0.69 2.19 2.19 -1.38 3.81 3.81 -3.81 -0.69 -3.12 -3.81 4.62 0.12 -2.31 -3.0369 -2.81 -1.9631 0.0369 -0.19 -1.0369 8 8 8 8 8 8 3 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 6 6 8 9 11 11 12 13 14 14 16 16 18 19 22 23 25 25 8 17 9 17 20 24 7 12 13 10 10 15 20 18 19 15 24 22 23 21 21 26 27 26 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 483 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B80000000000000000000000000000000000000003C788100000000000001F400001C00100000000C28C11F043FB096C81000A003366764008280293102A009D8A03864988828E2C0D9D1842408689002C8C8271080C00EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-N-(1-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-(1-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>-(1-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-(1-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-(1-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]-(1-phenylethyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H24N4/c1-17-9-11-21(12-10-17)22-13-23(16-26-15-22)24-14-25(29-19(3)28-24)27-18(2)20-7-5-4-6-8-20/h4-16,18H,1-3H3,(H,27,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SKYBDULHMVRUDD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 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)NC(C)C4=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)NC(C)C4=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 1 0 1 0 0 0 0 1 -1