56588816 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 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 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 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 13 13 14 14 14 15 15 15 16 16 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 30 30 30 29 29 29 17 30 17 11 12 16 9 12 12 15 32 10 13 31 11 17 14 18 19 33 34 35 20 36 37 38 39 40 21 41 22 42 23 24 25 43 25 44 26 45 27 46 47 28 29 28 48 49 50 51 52 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 9 7 10 13 31 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 10.7942 9.7942 8.7942 2.866 3.732 5.4641 6.3301 7.1962 5.4641 4.5981 4.5981 6.3301 5.4641 3.732 8.0622 5.4641 3.732 6.3301 4.5981 8.9282 6.3301 4.5981 8.9282 9.7942 5.4641 9.7942 10.6603 10.6603 9.7942 2 6.001 7.1962 3.422 3.1951 4.042 8.4607 7.6636 4.8441 5.4641 6.0841 6.8671 4.0611 6.8671 4.0611 8.3913 9.7942 5.4641 11.1972 11.1972 2.31 1.4631 1.69 -3.25 -4.25 -3.25 0.75 2.25 -0.75 0.75 -0.75 1.25 0.75 -0.25 -0.25 2.25 -0.75 -0.25 -1.75 1.25 2.75 2.75 -0.75 3.75 3.75 -1.75 -0.25 4.25 -2.25 -0.75 -1.75 -3.25 1.25 1.56 -1.37 -0.2131 -1.06 -1.2869 0.2249 0.2249 -1.75 -2.37 -1.75 2.44 2.44 4.06 4.06 -2.06 0.37 4.87 -0.44 -2.06 1.7869 1.56 0.7131 3 8 8 8 8 8 8 8 8 8 8 8 8 9 13 13 18 19 20 20 21 22 23 24 26 27 13 18 19 21 22 23 24 25 25 26 27 28 28 0 Compound Canonicalized 5 2012.01.05 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 684 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3180000000000000000000000000000000000000306080000000000000014000001F00100000000C28C19816330883C00400A80224D26C008200012000000988810804C888243A80B9118430086E800208A94798C8E08E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 1,6-dimethyl-4-phenyl-2-[[3-(trifluoromethyl)phenyl]methylamino]-4H-pyrimidine-5-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1,6-dimethyl-4-phenyl-2-[[3-(trifluoromethyl)phenyl]methylamino]-4H-pyrimidine-5-carboxylic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 1,6-dimethyl-4-phenyl-2-[[3-(trifluoromethyl)phenyl]methylamino]-4<I>H</I>-pyrimidine-5-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 1,6-dimethyl-4-phenyl-2-[[3-(trifluoromethyl)phenyl]methylamino]-4H-pyrimidine-5-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 1,6-dimethyl-4-phenyl-2-[[3-(trifluoromethyl)phenyl]methylamino]-4H-pyrimidine-5-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1,6-dimethyl-4-phenyl-2-[[3-(trifluoromethyl)benzyl]amino]-4H-pyrimidine-5-carboxylic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H22F3N3O2/c1-14-18(20(29)30-3)19(16-9-5-4-6-10-16)27-21(28(14)2)26-13-15-8-7-11-17(12-15)22(23,24)25/h4-12,19H,13H2,1-3H3,(H,26,27) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JICXUEOASLTQLY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.16641144 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H22F3N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(N=C(N1C)NCC2=CC(=CC=C2)C(F)(F)F)C3=CC=CC=C3)C(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(N=C(N1C)NCC2=CC(=CC=C2)C(F)(F)F)C3=CC=CC=C3)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 2021.05.07 417.16641144 30 1 0 1 0 0 0 0 1 -1