18572131 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 16 8 8 8 8 7 7 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 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 14 14 15 15 15 16 16 17 18 18 18 19 22 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 31 32 32 32 12 15 13 20 21 30 12 13 18 14 21 40 12 19 20 24 43 16 30 45 13 19 20 17 22 21 33 34 17 23 35 36 37 38 39 25 41 25 42 26 27 44 28 46 29 47 31 48 31 49 32 50 51 52 53 1 1 2 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 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 8.0622 4.5981 3.732 9.7942 14.1244 6.3301 10.6603 7.1962 4.5981 12.3923 5.4641 7.1962 5.4641 11.5263 8.9282 12.3923 11.5263 6.3301 6.3301 4.5981 9.7942 12.3923 13.2583 3.732 13.2583 3.732 2.866 2.866 2 13.2583 2 13.2583 9.3267 8.5297 10.9893 5.7101 6.3301 6.9501 6.3301 10.6603 12.3923 13.7953 5.135 13.7953 11.8554 4.269 2.866 2.866 1.4631 1.4631 12.6383 13.2583 13.8783 -0.5 -0.5 1 -1.5 -3 -0.5 0 1 2.5 -3 1 0 0 -0.5 0 -2 -1.5 -1.5 1.5 1.5 -0.5 0 -1.5 3 -0.5 4 2.5 4.5 3 -3.5 4 -4.5 0.4749 0.4749 -1.81 -1.5 -2.12 -1.5 2.12 0.62 0.62 -1.81 2.81 -0.19 -3.31 4.31 1.88 5.12 2.69 4.31 -4.5 -5.12 -4.5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 8 11 11 14 14 16 16 22 23 24 24 26 27 28 29 12 13 12 19 13 19 17 22 17 23 25 25 26 27 28 29 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 806 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB800400000000000000000000000000000000000306080000000000000014000001E04100000000C08C5D004B3C083C00008A802255674008210016102100988010864C808202AC8D9D1842008609600C8C8C71000000000000000040000000000000008000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(3-acetamidoanilino)-2-oxo-ethyl]sulfanyl-1-methyl-6-oxo-N-phenyl-pyrimidine-5-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-(3-acetamidoanilino)-2-oxoethyl]thio]-1-methyl-6-oxo-N-phenyl-5-pyrimidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-<I>N</I>-phenylpyrimidine-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[(3-acetamidophenyl)amino]-2-oxidanylidene-ethyl]sulfanyl-1-methyl-6-oxidanylidene-N-phenyl-pyrimidine-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-(3-acetamidoanilino)-2-keto-ethyl]thio]-6-keto-1-methyl-N-phenyl-pyrimidine-5-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H21N5O4S/c1-14(28)24-16-9-6-10-17(11-16)25-19(29)13-32-22-23-12-18(21(31)27(22)2)20(30)26-15-7-4-3-5-8-15/h3-12H,13H2,1-2H3,(H,24,28)(H,25,29)(H,26,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YHRROJMJFCFGAZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 451.13142534 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H21N5O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 451.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NC1=CC(=CC=C1)NC(=O)CSC2=NC=C(C(=O)N2C)C(=O)NC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NC1=CC(=CC=C1)NC(=O)CSC2=NC=C(C(=O)N2C)C(=O)NC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 145 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 451.13142534 32 0 0 0 0 0 0 0 1 -1