53316052 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 54 55 56 57 58 59 60 61 62 63 64 65 66 9 9 9 9 8 8 8 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 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 1 2 3 4 5 5 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 15 15 15 16 16 17 17 18 18 18 20 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 32 32 33 33 35 35 36 36 37 37 37 39 39 39 31 34 34 34 19 37 19 38 39 12 14 15 11 14 14 20 46 13 16 40 13 18 19 17 41 42 21 22 23 24 43 44 45 25 47 48 27 49 28 50 26 51 29 52 32 33 30 34 31 53 31 54 30 55 56 35 57 36 58 38 59 38 60 61 62 63 64 65 66 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 11 9 13 16 40 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 54 55 56 57 58 59 60 61 62 63 64 65 66 6.3301 2 2.366 3.366 3.732 4.5981 12.3923 6.3301 7.1962 8.0622 6.3301 5.4641 5.4641 7.1962 6.3301 6.3301 5.4641 4.5981 4.5981 8.9282 5.4641 7.1962 4.5981 5.4641 9.7942 3.732 5.4641 7.1962 4.5981 3.732 6.3301 10.6603 9.7942 2.866 11.5263 10.6603 2.866 11.5263 13.2583 6.8671 6.5422 6.9407 4.2881 4.0611 4.9081 8.0622 9.3267 8.5297 4.9272 7.7331 4.5981 6.001 4.9272 7.7331 4.5981 3.1951 10.6603 9.2573 12.0632 10.6603 3.176 2.3291 2.556 13.5683 13.7953 12.9483 4.5 -2 -3.366 -1.634 0 1.5 -3 -1.5 -0 -1.5 0.5 -1 0 -1 -2.5 1.5 -3 -1.5 0.5 -1 2 2 -2.5 -4 -1.5 -3 3 3 -4.5 -4 3.5 -1 -2.5 -2.5 -1.5 -3 0.5 -2.5 -2.5 0.81 -3.0826 -2.3923 -0.9631 -1.81 -2.0369 -2.12 -0.5251 -0.5251 1.69 1.69 -1.88 -4.31 3.31 3.31 -5.12 -4.31 -0.38 -2.81 -1.19 -3.62 1.0369 0.81 -0.0369 -3.0369 -2.19 -1.9631 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 16 16 17 17 21 22 23 24 25 25 26 27 28 29 32 33 35 36 16 21 22 23 24 27 28 26 29 32 33 30 31 31 30 35 36 38 38 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 893 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B31C00000000000000000000000000000000000003060C1000000000000015000001F00100000000C2CC1981E330E83C00400A80224D26C008208012020000988810E0CC88C263A84B91B8430286EC01388A94798D8E28E20000200000000004000040000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methylamino]-6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrimidine-5-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methylamino]-6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrimidine-5-carboxylic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methylamino]-6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-4<I>H</I>-pyrimidine-5-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methylamino]-6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrimidine-5-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methylamino]-6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrimidine-5-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-fluorophenyl)-6-methyl-2-(p-anisylamino)-1-[3-(trifluoromethyl)benzyl]-4H-pyrimidine-5-carboxylic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C29H27F4N3O3/c1-18-25(27(37)39-3)26(21-9-11-23(30)12-10-21)35-28(34-16-19-7-13-24(38-2)14-8-19)36(18)17-20-5-4-6-22(15-20)29(31,32)33/h4-15,26H,16-17H2,1-3H3,(H,34,35) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LLQVXLJTBVDOQF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 541.19885438 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C29H27F4N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 541.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(N=C(N1CC2=CC(=CC=C2)C(F)(F)F)NCC3=CC=C(C=C3)OC)C4=CC=C(C=C4)F)C(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(N=C(N1CC2=CC(=CC=C2)C(F)(F)F)NCC3=CC=C(C=C3)OC)C4=CC=C(C=C4)F)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 63.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 541.19885438 39 1 0 1 0 0 0 0 1 -1