53316017 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 17 9 9 9 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 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 9 10 10 11 11 11 12 12 12 13 13 14 16 16 16 17 17 18 18 19 19 19 20 20 20 22 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 30 31 31 32 32 33 34 35 36 37 39 39 40 40 40 28 38 38 38 21 40 21 34 39 35 39 13 15 16 12 15 15 20 44 14 17 41 14 19 21 18 42 43 23 24 25 26 45 46 47 22 48 49 27 30 28 50 29 51 31 52 32 53 34 54 36 36 55 37 56 33 57 33 58 38 35 37 59 60 61 62 63 64 65 1 1 1 1 1 1 2 1 1 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 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 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 2 8.0622 9.0622 7.0622 4.5981 3.732 12.4725 12.4725 7.1962 6.3301 8.0622 5.4641 6.3301 5.4641 7.1962 8.0622 4.5981 8.0622 6.3301 8.9282 4.5981 9.7942 3.732 4.5981 7.1962 8.9282 10.6603 2.866 3.732 9.7942 7.1962 8.9282 8.0622 11.5263 11.5263 2.866 10.6603 8.0622 13.0561 3.732 5.4641 8.2742 8.6728 8.0622 6.9501 6.3301 5.7101 9.3267 8.5297 3.732 5.135 6.6592 9.4651 10.6603 3.732 9.2573 6.6592 9.4651 2.3291 10.6603 13.517 13.517 4.042 3.1951 3.422 -2.25 4.25 3.25 3.25 0.25 -1.25 -2.4453 -4.0547 -1.25 -2.75 -2.75 -2.25 -0.75 -1.25 -2.25 -0.75 -2.75 0.25 0.25 -2.25 -0.75 -2.75 -2.25 -3.75 0.75 0.75 -2.25 -2.75 -4.25 -3.75 1.75 1.75 2.25 -2.75 -3.75 -3.75 -4.25 3.25 -3.25 0.75 -2.87 -1.3326 -0.6423 -3.37 0.25 0.87 0.25 -1.775 -1.775 -1.63 -4.06 0.44 0.44 -1.63 -4.87 -4.06 2.06 2.06 -4.06 -4.87 -3.6647 -2.8353 1.2869 1.06 0.2131 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 17 17 18 18 22 22 23 24 25 26 27 28 29 30 31 32 34 35 17 23 24 25 26 27 30 28 29 31 32 34 36 36 37 33 33 35 37 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 969 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B39800400000000000000000000000001200000003060C1000000000048015000001F02100000000C2EC19837330E83C00400A80224D26C008208012025000988810E8EC89D263A85BB1BA4302A6EC0138EA947B8D8B28E6000012000004000C000024000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-(1,3-benzodioxol-5-ylmethylamino)-4-(3-chlorophenyl)-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-pyrimidine-5-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzodioxol-5-ylmethylamino)-4-(3-chlorophenyl)-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-pyrimidine-5-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-(1,3-benzodioxol-5-ylmethylamino)-4-(3-chlorophenyl)-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-4<I>H</I>-pyrimidine-5-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-(1,3-benzodioxol-5-ylmethylamino)-4-(3-chlorophenyl)-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-pyrimidine-5-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-(1,3-benzodioxol-5-ylmethylamino)-4-(3-chlorophenyl)-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-pyrimidine-5-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-chlorophenyl)-6-methyl-2-(piperonylamino)-1-[4-(trifluoromethyl)benzyl]-4H-pyrimidine-5-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H25ClF3N3O4/c1-17-25(27(37)38-2)26(20-4-3-5-22(30)13-20)35-28(34-14-19-8-11-23-24(12-19)40-16-39-23)36(17)15-18-6-9-21(10-7-18)29(31,32)33/h3-13,26H,14-16H2,1-2H3,(H,34,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BKVHQVINMIMZGP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 571.1485685 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H25ClF3N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 572.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(N=C(N1CC2=CC=C(C=C2)C(F)(F)F)NCC3=CC4=C(C=C3)OCO4)C5=CC(=CC=C5)Cl)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(N=C(N1CC2=CC=C(C=C2)C(F)(F)F)NCC3=CC4=C(C=C3)OCO4)C5=CC(=CC=C5)Cl)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 72.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 571.1485685 40 1 0 1 0 0 0 0 1 -1