16004692 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 35 35 16 8 8 8 8 7 7 7 7 7 7 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 2 3 3 3 3 4 4 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 17 17 17 18 18 20 20 20 21 21 22 22 23 23 23 24 24 25 25 26 27 27 30 30 31 31 28 32 5 6 8 9 19 23 27 29 14 37 16 38 16 26 19 26 29 30 29 31 17 33 34 16 18 19 20 35 36 21 22 39 40 41 24 42 25 43 27 44 45 28 46 28 47 48 49 50 32 51 32 52 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 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 8.0622 15.8564 5.4641 9.7942 4.9641 5.9641 12.3923 4.5981 6.3301 7.1962 8.9282 13.2583 14.1244 3.732 8.0622 7.1962 2.866 8.0622 8.9282 2 8.9282 7.1962 10.6603 8.9282 7.1962 8.0622 11.5263 8.0622 13.2583 14.1244 14.9904 14.9904 4.1306 3.3335 2.4675 3.2646 4.5981 6.3301 2.31 1.4631 1.69 9.4651 6.6592 10.2617 11.0588 9.4651 6.6592 8.0622 11.9248 11.1278 14.1244 15.5273 3 0.5 -1.5 -1 -0.634 -2.366 -1.5 -2 -1 -2.5 -2.5 -0 -1.5 -1.5 -1 -1.5 -2 0 -1.5 -1.5 0.5 0.5 -1.5 1.5 1.5 -3 -1 2 -1 0.5 -1 -0 -1.025 -1.025 -2.475 -2.475 -2.62 -0.38 -0.9631 -1.19 -2.0369 0.19 0.19 -1.975 -1.975 1.81 1.81 -3.62 -0.5251 -0.5251 1.12 -1.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 12 12 13 13 15 15 18 18 21 22 24 25 30 31 16 26 19 26 29 30 29 31 16 19 21 22 24 25 28 28 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 642 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB8004018000000000000000000000000000000003C588000000000000001F000001E0050400001AC00E19A063FB496481400A002326764308288293120A409D8A02C4CB88D2CA2C4F95B8E2C28AED00B4AEA3790C0E00E82000000000000000400000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)oxy]ethoxy]-N-(propylsulfamoyl)-4-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-<I>N</I>-(propylsulfamoyl)pyrimidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[2-(5-bromanylpyrimidin-2-yl)oxyethoxy]-5-(4-bromophenyl)-N-(propylsulfamoyl)pyrimidin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-(propylsulfamoyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JGCMEBMXRHSZKX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 587.96130 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H20Br2N6O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 588.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCNS(=O)(=O)NC1=C(C(=NC=N1)OCCOC2=NC=C(C=N2)Br)C3=CC=C(C=C3)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCNS(=O)(=O)NC1=C(C(=NC=N1)OCCOC2=NC=C(C=N2)Br)C3=CC=C(C=C3)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 137 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 585.96335 32 0 0 0 0 0 0 0 1 -1