57173502 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 16 16 8 8 8 8 8 8 8 7 7 7 7 7 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 2 2 2 2 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 21 21 22 24 25 26 27 27 27 28 28 28 3 4 15 17 5 6 10 16 20 24 27 25 28 20 33 19 22 20 23 38 23 24 23 25 16 29 30 31 32 18 19 21 34 35 22 36 37 26 26 39 40 41 42 43 44 45 2 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 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 11.5263 8.9282 12.0263 11.0263 9.4282 8.4282 7.1962 4.5981 2.866 8.0622 13.2583 6.3301 5.4641 4.5981 10.6603 9.7942 12.3923 13.2583 12.3923 7.1962 14.1244 14.1244 5.4641 4.5981 3.732 3.732 3.732 2 10.2617 11.0588 10.1928 9.3957 8.0622 13.2583 11.8554 14.6613 14.6613 6.3301 3.1951 4.042 3.1951 3.422 2.31 1.4631 1.69 -0.44 -0.94 -1.306 0.426 -1.806 -0.074 0.06 1.56 -1.44 -1.44 1.56 -1.44 0.06 -1.44 -0.94 -0.44 0.06 -0.44 1.06 -0.94 0.06 1.06 -0.94 0.56 -0.94 0.06 2.06 -0.94 -1.415 -1.415 0.0349 0.0349 -2.06 -1.06 1.37 -0.25 1.37 -2.06 0.37 2.5969 2.37 1.5231 -0.4031 -0.63 -1.4769 8 8 8 8 8 8 8 8 8 8 8 8 11 11 13 13 14 14 17 17 18 21 24 25 19 22 23 24 23 25 18 19 21 22 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 707 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371E073B8006000000000000000000000000000000000002C580000000000000001E000001E04104000000800C5D206BF9596C8140AA80030677470C28829312AB009D83C3E6C988C2DE2E4F9D98424286B810EE8E8261000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(3-pyridylsulfonyl)ethylsulfonyl]urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4,6-dimethoxy-2-pyrimidinyl)-3-[2-(3-pyridinylsulfonyl)ethylsulfonyl]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-pyridin-3-ylsulfonylethylsulfonyl)urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-pyridin-3-ylsulfonylethylsulfonyl)urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-pyridin-3-ylsulfonylethylsulfonyl)urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(3-pyridylsulfonyl)ethylsulfonyl]urea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H17N5O7S2/c1-25-11-8-12(26-2)17-13(16-11)18-14(20)19-28(23,24)7-6-27(21,22)10-4-3-5-15-9-10/h3-5,8-9H,6-7H2,1-2H3,(H2,16,17,18,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XQRXIAYZCVISQW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.05694025 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H17N5O7S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CCS(=O)(=O)C2=CN=CC=C2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CCS(=O)(=O)C2=CN=CC=C2)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 183 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.05694025 28 0 0 0 0 0 0 0 1 -1