53316020 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 67 68 69 70 71 72 73 74 17 9 9 9 8 8 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 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 1 1 1 1 2 3 4 5 5 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 17 17 17 18 18 19 19 19 20 20 21 21 21 23 23 24 24 25 25 26 26 27 27 28 29 29 30 30 31 31 32 33 33 34 34 35 36 37 40 40 40 41 41 41 42 42 42 43 43 43 28 39 39 39 22 40 22 36 41 37 42 38 43 14 16 17 13 16 16 21 50 15 18 44 15 19 22 20 45 46 23 24 47 48 49 26 27 25 51 52 28 53 29 54 33 34 30 55 31 56 35 35 57 32 58 32 59 39 37 60 36 61 62 38 38 63 64 65 66 67 68 69 70 71 72 73 74 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 13 11 15 18 44 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 67 68 69 70 71 72 73 74 8.0622 3.366 2 2.366 3.732 4.5981 12.3923 10.6603 12.3923 6.3301 7.1962 8.0622 6.3301 5.4641 5.4641 7.1962 6.3301 6.3301 4.5981 5.4641 8.9282 4.5981 7.1962 5.4641 9.7942 4.5981 5.4641 7.1962 5.4641 3.732 4.5981 3.732 9.7942 10.6603 6.3301 11.5263 10.6603 11.5263 2.866 2.866 12.3923 11.5263 13.2583 6.8671 6.5422 6.9407 4.2881 4.0611 4.9081 8.0622 9.3267 8.5297 7.7331 4.9272 4.5981 6.001 4.9272 3.1951 4.5981 9.2573 10.6603 6.3301 3.176 2.3291 2.556 13.0123 12.3923 11.7723 11.2163 12.0632 11.8363 13.5683 13.7953 12.9483 4.433 -4.433 -4.067 -2.701 0.933 2.433 -0.067 -3.067 -2.067 -0.567 0.933 -0.567 1.433 -0.067 0.933 -0.067 -1.567 2.433 -0.567 -2.067 -0.067 1.433 2.933 2.933 -0.567 -1.567 -3.067 3.933 3.933 -2.067 -3.567 -3.067 -1.567 -0.067 4.433 -0.567 -2.067 -1.567 -3.567 1.433 0.933 -3.567 -1.567 1.743 -2.1496 -1.4593 -0.0301 -0.877 -1.1039 -1.187 0.408 0.408 2.623 2.623 -0.947 -3.377 4.243 -1.757 -4.187 -1.877 0.553 5.053 1.97 1.743 0.8961 0.933 1.553 0.933 -4.1039 -3.877 -3.03 -2.1039 -1.257 -1.03 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 18 18 20 20 23 24 25 25 26 27 28 29 30 31 33 34 36 37 18 23 24 26 27 28 29 33 34 30 31 35 35 32 32 37 36 38 38 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 990 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B39800400000000000000000000000000000000003060C1000000000000015000001F02100000000C2EC19836330E83C00400A80224D26C008208012025000988810E8EC88D273A85BB1B84302A6FC0178AA947B8F8BE8E6000012800004000C000025000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 4-(3-chlorophenyl)-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methylamino]-4H-pyrimidine-5-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3-chlorophenyl)-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methylamino]-4H-pyrimidine-5-carboxylic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 4-(3-chlorophenyl)-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methylamino]-4<I>H</I>-pyrimidine-5-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 4-(3-chlorophenyl)-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methylamino]-4H-pyrimidine-5-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 4-(3-chlorophenyl)-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methylamino]-4H-pyrimidine-5-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3-chlorophenyl)-6-methyl-1-[4-(trifluoromethyl)benzyl]-2-[(3,4,5-trimethoxybenzyl)amino]-4H-pyrimidine-5-carboxylic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C31H31ClF3N3O5/c1-18-26(29(39)43-5)27(21-7-6-8-23(32)15-21)37-30(38(18)17-19-9-11-22(12-10-19)31(33,34)35)36-16-20-13-24(40-2)28(42-4)25(14-20)41-3/h6-15,27H,16-17H2,1-5H3,(H,36,37) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MQGUWUBOJHQCEW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 617.1904333 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C31H31ClF3N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 618.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(N=C(N1CC2=CC=C(C=C2)C(F)(F)F)NCC3=CC(=C(C(=C3)OC)OC)OC)C4=CC(=CC=C4)Cl)C(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(N=C(N1CC2=CC=C(C=C2)C(F)(F)F)NCC3=CC(=C(C(=C3)OC)OC)OC)C4=CC(=CC=C4)Cl)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 81.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 617.1904333 43 1 0 1 0 0 0 0 1 -1