70376763 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 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 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 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 18 18 18 19 19 20 20 20 21 21 22 23 23 23 26 27 28 29 29 29 30 30 30 3 4 15 16 5 6 10 17 24 26 29 27 30 23 24 17 22 24 25 44 25 26 25 27 18 31 32 17 19 20 33 34 21 35 36 37 38 22 39 40 41 42 43 28 28 45 46 47 48 49 50 51 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 2 1 1 1 1 2 1 1 1 1 1 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 46 47 48 49 50 51 4.6124 6.8054 4.4388 4.7861 7.7449 5.8656 8.7749 11.7293 11.1278 7.1474 7.3293 8.4741 10.1017 9.8009 3.6276 5.5972 6.4632 2.9848 5.5972 2 6.4632 7.3293 6.5046 8.1321 9.4589 11.0865 10.7857 11.4285 12.7141 12.1126 3.0906 3.8396 3.5218 2.7728 5.0603 1.8923 1.3894 2.1077 6.4632 7.8662 6.0296 6.106 6.9795 8.0756 12.0391 12.6064 13.3247 12.8218 12.0049 12.7231 12.2202 2.0229 0.7569 3.0077 1.038 1.0989 0.4148 0.4095 -0.1114 -3.5229 -0.1828 2.1965 -1.2962 -0.7038 -2.4095 1.8493 2.1965 1.6965 2.6154 3.1965 2.4417 3.6965 3.1965 -0.9489 -0.3565 -1.4699 -0.8774 -2.5832 -1.8171 -0.2851 -3.6965 1.5393 1.2667 2.9253 3.198 3.5065 3.0523 2.334 1.8311 4.3165 3.5065 -0.5504 -1.4238 -1.3474 -1.7712 -1.9248 -0.8956 -0.3927 0.3255 -4.3071 -3.8042 -3.086 8 8 8 8 8 8 8 8 8 8 8 8 11 11 13 13 14 14 16 16 19 21 26 27 17 22 25 26 25 27 17 19 21 22 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 769 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB8006000000000000000000000000000000000002C580000000000000001E000001E04104000000800C5D206BF9596C8140AA80030677470CAD839312AB009D83C3E6C988C2DE2E4F9D98424286B830EE8E8261000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4,6-dimethoxypyrimidin-2-yl)-1-methyl-1-[(3-propylsulfonyl-2-pyridyl)sulfonyl]urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4,6-dimethoxy-2-pyrimidinyl)-1-methyl-1-[(3-propylsulfonyl-2-pyridinyl)sulfonyl]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4,6-dimethoxypyrimidin-2-yl)-1-methyl-1-(3-propylsulfonylpyridin-2-yl)sulfonylurea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4,6-dimethoxypyrimidin-2-yl)-1-methyl-1-(3-propylsulfonylpyridin-2-yl)sulfonylurea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4,6-dimethoxypyrimidin-2-yl)-1-methyl-1-(3-propylsulfonylpyridin-2-yl)sulfonyl-urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4,6-dimethoxypyrimidin-2-yl)-1-methyl-1-[(3-propylsulfonyl-2-pyridyl)sulfonyl]urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H21N5O7S2/c1-5-9-29(23,24)11-7-6-8-17-14(11)30(25,26)21(2)16(22)20-15-18-12(27-3)10-13(19-15)28-4/h6-8,10H,5,9H2,1-4H3,(H,18,19,20,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GQCDRRNHALGCRC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 459.08824037 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H21N5O7S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 459.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)N(C)C(=O)NC2=NC(=CC(=N2)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)N(C)C(=O)NC2=NC(=CC(=N2)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 175 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 459.08824037 30 0 0 0 0 0 0 0 1 -1