dicesium;5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine;2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one;deuterio(fluoro)methane;hydride;2-[[3-(5-hydroxypyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one;6-(1-methylpyrazol-4-yl)-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one;3-(1-methylpyrazol-4-yl)-1H-pyridazin-6-one;6-(1-methylpyrazol-4-yl)-2-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one;2-morpholin-4-ylethanol;oxido formate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane

C128H144B2Br2ClCs2FN32O19 — CID 162043138

About dicesium;5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine;2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one;deuterio(fluoro)methane;hydride;2-[[3-(5-hydroxypyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one;6-(1-methylpyrazol-4-yl)-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one;3-(1-methylpyrazol-4-yl)-1H-pyridazin-6-one;6-(1-methylpyrazol-4-yl)-2-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one;2-morpholin-4-ylethanol;oxido formate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane

dicesium;5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine;2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one;deuterio(fluoro)methane;hydride;2-[[3-(5-hydroxypyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one;6-(1-methylpyrazol-4-yl)-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one;3-(1-methylpyrazol-4-yl)-1H-pyridazin-6-one;6-(1-methylpyrazol-4-yl)-2-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one;2-morpholin-4-ylethanol;oxido formate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 162043138) has the molecular formula C128H144B2Br2ClCs2FN32O19 and a molecular weight of 2937.46 g/mol. Its IUPAC name is dicesium;5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine;2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one;deuterio(fluoro)methane;hydride;2-[[3-(5-hydroxypyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one;6-(1-methylpyrazol-4-yl)-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one;3-(1-methylpyrazol-4-yl)-1H-pyridazin-6-one;6-(1-methylpyrazol-4-yl)-2-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one;2-morpholin-4-ylethanol;oxido formate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: dicesium;5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine;2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one;deuterio(fluoro)methane;hydride;2-[[3-(5-hydroxypyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one;6-(1-methylpyrazol-4-yl)-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one;3-(1-methylpyrazol-4-yl)-1H-pyridazin-6-one;6-(1-methylpyrazol-4-yl)-2-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one;2-morpholin-4-ylethanol;oxido formate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 162043138
• Molecular Formula: C128H144B2Br2ClCs2FN32O19
• Molecular Weight: 2937.46 g/mol
• Exact Mass: 2933.77
• IUPAC Name: dicesium;5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine;2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one;deuterio(fluoro)methane;hydride;2-[[3-(5-hydroxypyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one;6-(1-methylpyrazol-4-yl)-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one;3-(1-methylpyrazol-4-yl)-1H-pyridazin-6-one;6-(1-methylpyrazol-4-yl)-2-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one;2-morpholin-4-ylethanol;oxido formate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(C2OC(C)(C)C(C)(C)O2)OC1(C)C.ClCc1cccc(-c2ncc(Br)cn2)c1.Cn1cc(-c2ccc(=O)[nH]n2)cn1.Cn1cc(-c2ccc(=O)n(Cc3cccc(-c4ncc(B5OC(C)(C)C(C)(C)O5)cn4)c3)n2)cn1.Cn1cc(-c2ccc(=O)n(Cc3cccc(-c4ncc(Br)cn4)c3)n2)cn1.Cn1cc(-c2ccc(=O)n(Cc3cccc(-c4ncc(O)cn4)c3)n2)cn1.Cn1cc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCCN5CCOCC5)cn4)c3)n2)cn1.O=CO[O-].OCCN1CCOCC1.[2H]CF.[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C25H27BN6O3.C25H27N7O3.C19H15BrN6O.C19H16N6O2.C13H25BO4.C11H8BrClN2.C8H8N4O.C6H13NO2.CH3F.CH2O3.2Cs.H/c1-24(2)25(3,4)35-26(34-24)20-13-27-23(28-14-20)18-8-6-7-17(11-18)15-32-22(33)10-9-21(30-32)19-12-29-31(5)16-19;1-30-18-21(14-28-30)23-5-6-24(33)32(29-23)17-19-3-2-4-20(13-19)25-26-15-22(16-27-25)35-12-9-31-7-10-34-11-8-31;1-25-12-15(8-23-25)17-5-6-18(27)26(24-17)11-13-3-2-4-14(7-13)19-21-9-16(20)10-22-19;1-24-12-15(8-22-24)17-5-6-18(27)25(23-17)11-13-3-2-4-14(7-13)19-20-9-16(26)10-21-19;1-10(2)11(3,4)16-9(15-10)14-17-12(5,6)13(7,8)18-14;12-10-6-14-11(15-7-10)9-3-1-2-8(4-9)5-13;1-12-5-6(4-9-12)7-2-3-8(13)11-10-7;8-4-1-7-2-5-9-6-3-7;1-2;2-1-4-3;;;/h6-14,16H,15H2,1-5H3;2-6,13-16,18H,7-12,17H2,1H3;2-10,12H,11H2,1H3;2-10,12,26H,11H2,1H3;9H,1-8H3;1-4,6-7H,5H2;2-5H,1H3,(H,11,13);8H,1-6H2;1H3;1,3H;;;/q;;;;;;;;;;2*+1;-1/p-1/i;;;;;;;;1D
• InChIKey: KQYWERAQAAGHCG-QOOJNRIXSA-M
• XLogP: 7.89
• TPSA: 582.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 50
• Rotatable Bonds: 28
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2937.46
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine;2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one;deuterio(fluoro)methane;hydride;2-[[3-(5-hydroxypyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one;6-(1-methylpyrazol-4-yl)-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one;3-(1-methylpyrazol-4-yl)-1H-pyridazin-6-one;6-(1-methylpyrazol-4-yl)-2-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one;2-morpholin-4-ylethanol;oxido formate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of dicesium;5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine;2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one;deuterio(fluoro)methane;hydride;2-[[3-(5-hydroxypyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one;6-(1-methylpyrazol-4-yl)-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one;3-(1-methylpyrazol-4-yl)-1H-pyridazin-6-one;6-(1-methylpyrazol-4-yl)-2-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one;2-morpholin-4-ylethanol;oxido formate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane (CID 162043138) is dicesium;5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine;2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one;deuterio(fluoro)methane;hydride;2-[[3-(5-hydroxypyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one;6-(1-methylpyrazol-4-yl)-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one;3-(1-methylpyrazol-4-yl)-1H-pyridazin-6-one;6-(1-methylpyrazol-4-yl)-2-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one;2-morpholin-4-ylethanol;oxido formate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for dicesium;5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine;2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one;deuterio(fluoro)methane;hydride;2-[[3-(5-hydroxypyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one;6-(1-methylpyrazol-4-yl)-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one;3-(1-methylpyrazol-4-yl)-1H-pyridazin-6-one;6-(1-methylpyrazol-4-yl)-2-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one;2-morpholin-4-ylethanol;oxido formate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for dicesium;5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine;2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one;deuterio(fluoro)methane;hydride;2-[[3-(5-hydroxypyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one;6-(1-methylpyrazol-4-yl)-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one;3-(1-methylpyrazol-4-yl)-1H-pyridazin-6-one;6-(1-methylpyrazol-4-yl)-2-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one;2-morpholin-4-ylethanol;oxido formate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(C2OC(C)(C)C(C)(C)O2)OC1(C)C.ClCc1cccc(-c2ncc(Br)cn2)c1.Cn1cc(-c2ccc(=O)[nH]n2)cn1.Cn1cc(-c2ccc(=O)n(Cc3cccc(-c4ncc(B5OC(C)(C)C(C)(C)O5)cn4)c3)n2)cn1.Cn1cc(-c2ccc(=O)n(Cc3cccc(-c4ncc(Br)cn4)c3)n2)cn1.Cn1cc(-c2ccc(=O)n(Cc3cccc(-c4ncc(O)cn4)c3)n2)cn1.Cn1cc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCCN5CCOCC5)cn4)c3)n2)cn1.O=CO[O-].OCCN1CCOCC1.[2H]CF.[Cs+].[Cs+].[H-].

What is the InChIKey of dicesium;5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine;2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one;deuterio(fluoro)methane;hydride;2-[[3-(5-hydroxypyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one;6-(1-methylpyrazol-4-yl)-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one;3-(1-methylpyrazol-4-yl)-1H-pyridazin-6-one;6-(1-methylpyrazol-4-yl)-2-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one;2-morpholin-4-ylethanol;oxido formate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is KQYWERAQAAGHCG-QOOJNRIXSA-M. The full InChI is InChI=1S/C25H27BN6O3.C25H27N7O3.C19H15BrN6O.C19H16N6O2.C13H25BO4.C11H8BrClN2.C8H8N4O.C6H13NO2.CH3F.CH2O3.2Cs.H/c1-24(2)25(3,4)35-26(34-24)20-13-27-23(28-14-20)18-8-6-7-17(11-18)15-32-22(33)10-9-21(30-32)19-12-29-31(5)16-19;1-30-18-21(14-28-30)23-5-6-24(33)32(29-23)17-19-3-2-4-20(13-19)25-26-15-22(16-27-25)35-12-9-31-7-10-34-11-8-31;1-25-12-15(8-23-25)17-5-6-18(27)26(24-17)11-13-3-2-4-14(7-13)19-21-9-16(20)10-22-19;1-24-12-15(8-22-24)17-5-6-18(27)25(23-17)11-13-3-2-4-14(7-13)19-20-9-16(26)10-21-19;1-10(2)11(3,4)16-9(15-10)14-17-12(5,6)13(7,8)18-14;12-10-6-14-11(15-7-10)9-3-1-2-8(4-9)5-13;1-12-5-6(4-9-12)7-2-3-8(13)11-10-7;8-4-1-7-2-5-9-6-3-7;1-2;2-1-4-3;;;/h6-14,16H,15H2,1-5H3;2-6,13-16,18H,7-12,17H2,1H3;2-10,12H,11H2,1H3;2-10,12,26H,11H2,1H3;9H,1-8H3;1-4,6-7H,5H2;2-5H,1H3,(H,11,13);8H,1-6H2;1H3;1,3H;;;/q;;;;;;;;;;2*+1;-1/p-1/i;;;;;;;;1D;;;;.

What are the key properties of dicesium;5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine;2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one;deuterio(fluoro)methane;hydride;2-[[3-(5-hydroxypyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one;6-(1-methylpyrazol-4-yl)-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one;3-(1-methylpyrazol-4-yl)-1H-pyridazin-6-one;6-(1-methylpyrazol-4-yl)-2-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one;2-morpholin-4-ylethanol;oxido formate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane?

dicesium;5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine;2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one;deuterio(fluoro)methane;hydride;2-[[3-(5-hydroxypyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one;6-(1-methylpyrazol-4-yl)-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one;3-(1-methylpyrazol-4-yl)-1H-pyridazin-6-one;6-(1-methylpyrazol-4-yl)-2-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one;2-morpholin-4-ylethanol;oxido formate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2937.46 g/mol, XLogP of 7.89, 28 rotatable bonds, 3 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine;2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one;deuterio(fluoro)methane;hydride;2-[[3-(5-hydroxypyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one;6-(1-methylpyrazol-4-yl)-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one;3-(1-methylpyrazol-4-yl)-1H-pyridazin-6-one;6-(1-methylpyrazol-4-yl)-2-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one;2-morpholin-4-ylethanol;oxido formate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 162043138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).