56588819 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 17 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 2 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 14 14 15 15 15 16 16 16 17 17 17 19 19 20 20 21 21 22 22 23 23 24 24 25 25 27 27 28 28 29 31 31 31 26 30 30 30 18 31 18 12 13 17 10 13 13 16 33 11 14 32 12 18 15 19 20 34 35 36 21 37 38 39 40 41 22 42 23 43 24 25 26 44 26 45 27 46 28 47 29 30 29 48 49 50 51 52 1 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 2 1 1 1 1 1 1 1 10 8 11 14 32 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 5.4641 12.3923 12.0263 11.0263 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 4.5981 6.3301 8.9282 4.5981 6.3301 9.7942 8.9282 5.4641 10.6603 9.7942 10.6603 11.5263 2 6.001 7.1962 3.422 3.1951 4.042 8.4607 7.6636 4.8441 5.4641 6.0841 4.0611 6.8671 4.0611 6.8671 9.7942 8.3913 9.7942 11.1972 2.31 1.4631 1.69 3.75 -1.25 -2.616 -0.884 -0.75 0.75 -2.25 -0.75 -2.25 -0.25 -0.75 -1.75 -1.75 0.75 -2.25 -1.75 -3.25 -0.25 1.25 1.25 -2.25 2.25 2.25 -1.75 -3.25 2.75 -2.25 -3.75 -3.25 -1.75 -0.25 0.06 -2.87 -1.7131 -2.56 -2.7869 -1.275 -1.275 -3.25 -3.87 -3.25 0.94 0.94 2.56 2.56 -1.13 -3.56 -4.37 -3.56 0.2869 0.06 -0.7869 3 8 8 8 8 8 8 8 8 8 8 8 8 10 14 14 19 20 21 21 22 23 24 25 27 28 14 19 20 22 23 24 25 26 26 27 28 29 29 0 Compound Canonicalized 5 2012.01.05 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 717 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 00000371E07B3180040000000000000000000000000000000000306080000000000000014000001F02100000000C2AC19836330883C00400A80224D26C008200012005000988810806C888243A81BB118430086E800208A94798C8E08E04000200000000000800040000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 4-(4-chlorophenyl)-1,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylamino]-4H-pyrimidine-5-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-chlorophenyl)-1,6-dimethyl-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 4-(4-chlorophenyl)-1,6-dimethyl-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 4-(4-chlorophenyl)-1,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylamino]-4H-pyrimidine-5-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 4-(4-chlorophenyl)-1,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylamino]-4H-pyrimidine-5-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-chlorophenyl)-1,6-dimethyl-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/C22H21ClF3N3O2/c1-13-18(20(30)31-3)19(15-7-9-17(23)10-8-15)28-21(29(13)2)27-12-14-5-4-6-16(11-14)22(24,25)26/h4-11,19H,12H2,1-3H3,(H,27,28) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CYURVTMUALYXDL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.1274391 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H21ClF3N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.9 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=C(C=C3)Cl)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=C(C=C3)Cl)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 2021.05.07 451.1274391 31 1 0 1 0 0 0 0 1 -1