5055072 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 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 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 7 8 9 10 10 10 11 12 13 13 14 14 15 15 16 17 18 18 18 19 20 21 22 22 23 23 24 24 24 25 25 25 26 26 27 27 28 10 11 33 8 21 11 21 16 17 7 9 17 8 9 16 14 15 12 29 13 30 31 12 32 22 23 19 34 20 35 36 37 19 20 24 38 39 25 26 40 27 41 42 43 44 45 46 47 28 48 28 49 50 1 1 1 1 2 2 1 1 2 1 2 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 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 48 49 50 8.9282 8.9282 9.7942 6.3301 5.4641 7.1962 4.5981 8.0622 6.3301 9.7942 8.9282 8.0622 9.7942 3.732 4.5981 7.1962 5.4641 2.866 2.866 3.732 9.7942 10.6603 8.9282 2 10.6603 10.6603 8.9282 9.7942 6.3301 10.0063 10.4048 7.5252 8.3913 3.732 5.135 7.7331 4.9272 2.3291 3.732 11.1972 8.3913 2.31 1.4631 1.69 10.3503 11.1972 10.9703 11.1972 8.3913 9.7942 0.5 -2.5 -1 -4 -2.5 -2.5 -2 -2 -2 1 -0.5 -1 2 -2.5 -1 -3.5 -3.5 -1 -2 -0.5 -2 2.5 2.5 -0.5 -2.5 3.5 3.5 4 -1.38 0.4174 1.1077 -0.69 0.81 -3.12 -0.69 -3.81 -3.81 -2.31 0.12 2.19 2.19 0.0369 -0.19 -1.0369 -3.0369 -2.81 -1.9631 3.81 3.81 4.62 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 8 11 13 13 14 15 18 18 22 23 26 27 8 21 11 21 16 17 9 17 9 16 14 15 12 12 22 23 19 20 19 20 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 456 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B80000000000000000000000000000000000000003C788100000000000001F400001C00100000000C08C11F043FB096C81000A003366764008280293102A009D8A03864988828E2C0D9D1842408689002C8C8271080C00EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-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 2021.10.14 2-methyl-6-[5-(4-methylphenyl)-3-pyridinyl]-N-(phenylmethyl)-4-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-benzyl-2-methyl-6-[5-(4-methylphenyl)pyridin-3-yl]pyrimidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-2-methyl-6-[5-(4-methylphenyl)pyridin-3-yl]pyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-6-[5-(4-methylphenyl)pyridin-3-yl]-N-(phenylmethyl)pyrimidin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzyl-[2-methyl-6-[5-(p-tolyl)-3-pyridyl]pyrimidin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H22N4/c1-17-8-10-20(11-9-17)21-12-22(16-25-15-21)23-13-24(28-18(2)27-23)26-14-19-6-4-3-5-7-19/h3-13,15-16H,14H2,1-2H3,(H,26,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PVONHWPUCSKHAY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 366.18444672 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H22N4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 366.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C2=CC(=CN=C2)C3=CC(=NC(=N3)C)NCC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C2=CC(=CN=C2)C3=CC(=NC(=N3)C)NCC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 50.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 366.18444672 28 0 0 0 0 0 0 0 1 -1