53315987 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 9 9 9 9 9 9 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 2 3 4 5 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 16 16 16 17 17 18 18 18 19 19 21 21 22 22 23 23 23 24 24 25 25 26 26 27 27 28 29 29 30 30 31 31 32 34 34 35 35 37 37 37 38 38 39 39 40 33 33 33 36 36 36 20 37 20 13 15 16 12 15 15 23 47 14 17 41 14 18 20 19 42 43 21 22 44 45 46 24 25 26 48 27 49 29 50 51 30 52 31 53 28 54 28 55 33 34 35 32 56 32 57 36 38 58 39 59 60 61 62 40 63 40 64 65 1 1 1 1 1 1 1 1 2 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 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 12 10 14 17 41 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 6.3301 7.3301 5.3301 2 3.366 2.366 3.732 4.5981 6.3301 7.1962 8.0622 6.3301 5.4641 5.4641 7.1962 6.3301 6.3301 4.5981 5.4641 4.5981 5.4641 7.1962 8.9282 4.5981 5.4641 5.4641 7.1962 6.3301 9.7942 3.732 4.5981 3.732 6.3301 9.7942 10.6603 2.866 2.866 10.6603 11.5263 11.5263 6.8671 6.5422 6.9407 4.2881 4.0611 4.9081 8.0622 4.9272 7.7331 9.3267 8.5297 4.5981 6.001 4.9272 7.7331 3.1951 4.5981 9.2573 10.6603 3.176 2.3291 2.556 10.6603 12.0632 12.0632 5.433 4.433 4.433 -5.067 -5.433 -3.701 -0.067 1.433 -1.567 -0.067 -1.567 0.433 -1.067 -0.067 -1.067 -2.567 1.433 -1.567 -3.067 0.433 1.933 1.933 -1.067 -2.567 -4.067 2.933 2.933 3.433 -1.567 -3.067 -4.567 -4.067 4.433 -2.567 -1.067 -4.567 0.433 -3.067 -1.567 -2.567 0.743 -3.1496 -2.4593 -1.03 -1.877 -2.1039 -2.187 1.623 1.623 -0.592 -0.592 -1.947 -4.377 3.243 3.243 -2.757 -5.187 -2.877 -0.447 0.9699 0.743 -0.1039 -3.687 -1.257 -2.877 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 17 17 19 19 21 22 24 25 26 27 29 29 30 31 34 35 38 39 17 21 22 24 25 26 27 30 31 28 28 34 35 32 32 38 39 40 40 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 925 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B31C00000000000000000000000000000000000003060C1000000000000015000001F00100000000C28C19816330883C00400A80224D26C008200012000000988810804C888243A80B9118430086E800288A94798C8E08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(benzylamino)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-pyrimidine-5-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-methyl-2-[(phenylmethyl)amino]-4-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-pyrimidine-5-carboxylic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(benzylamino)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4<I>H</I>-pyrimidine-5-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(benzylamino)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-pyrimidine-5-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 6-methyl-2-[(phenylmethyl)amino]-4-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-pyrimidine-5-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(benzylamino)-6-methyl-1-[4-(trifluoromethyl)benzyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C29H25F6N3O2/c1-18-24(26(39)40-2)25(21-10-14-23(15-11-21)29(33,34)35)37-27(36-16-19-6-4-3-5-7-19)38(18)17-20-8-12-22(13-9-20)28(30,31)32/h3-15,25H,16-17H2,1-2H3,(H,36,37) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RJTXIQOASRZZDI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 561.18509602 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C29H25F6N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 561.5 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=CC=C3)C4=CC=C(C=C4)C(F)(F)F)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=CC=C3)C4=CC=C(C=C4)C(F)(F)F)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 53.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 561.18509602 40 1 0 1 0 0 0 0 1 -1