6-bromo-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;8-bromo-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-(2-chloroethoxy)propane;2-(chloromethoxy)ethyl-trimethylsilane;3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methylphenol;3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

C98H133Br2Cl2F9N18O25Si4 — CID 157126668

About 6-bromo-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;8-bromo-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-(2-chloroethoxy)propane;2-(chloromethoxy)ethyl-trimethylsilane;3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methylphenol;3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

6-bromo-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;8-bromo-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-(2-chloroethoxy)propane;2-(chloromethoxy)ethyl-trimethylsilane;3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methylphenol;3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (PubChem CID 157126668) has the molecular formula C98H133Br2Cl2F9N18O25Si4 and a molecular weight of 2477.28 g/mol. Its IUPAC name is 6-bromo-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;8-bromo-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-(2-chloroethoxy)propane;2-(chloromethoxy)ethyl-trimethylsilane;3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methylphenol;3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 6-bromo-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;8-bromo-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-(2-chloroethoxy)propane;2-(chloromethoxy)ethyl-trimethylsilane;3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methylphenol;3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
• PubChem CID: 157126668
• Molecular Formula: C98H133Br2Cl2F9N18O25Si4
• Molecular Weight: 2477.28 g/mol
• Exact Mass: 2472.64
• IUPAC Name: 6-bromo-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;8-bromo-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-(2-chloroethoxy)propane;2-(chloromethoxy)ethyl-trimethylsilane;3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methylphenol;3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
• SMILES: CCCOCCCl.CCCOCCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2COCC[Si](C)(C)C)n(C)c1=O.C[Si](C)(C)CCOCCl.Cc1cccc(O)c1.Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2COCC[Si](C)(C)C.Cn1c(=O)[nH]c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2COCC[Si](C)(C)C.Cn1c2c(c(=O)[nH]c1=O)CC(Br)=N2.Cn1c2c(c(=O)n(CCOCCO)c1=O)CC(Oc1cccc(OC(F)(F)F)c1)=N2
• InChI: InChI=1S/C24H33F3N4O6Si.C19H23F3N4O5Si.C18H18F3N3O6.C12H19BrN4O3Si.C7H6BrN3O2.C7H8O.C6H15ClOSi.C5H11ClO/c1-6-11-34-12-10-30-21(32)19-20(29(2)23(30)33)28-22(31(19)16-35-13-14-38(3,4)5)36-17-8-7-9-18(15-17)37-24(25,26)27;1-25-15-14(16(27)24-17(25)28)26(11-29-8-9-32(2,3)4)18(23-15)30-12-6-5-7-13(10-12)31-19(20,21)22;1-23-15-13(16(26)24(17(23)27)5-7-28-8-6-25)10-14(22-15)29-11-3-2-4-12(9-11)30-18(19,20)21;1-16-9-8(10(18)15-12(16)19)17(11(13)14-9)7-20-5-6-21(2,3)4;1-11-5-3(2-4(8)9-5)6(12)10-7(11)13;1-6-3-2-4-7(8)5-6;1-9(2,3)5-4-8-6-7;1-2-4-7-5-3-6/h7-9,15H,6,10-14,16H2,1-5H3;5-7,10H,8-9,11H2,1-4H3,(H,24,27,28);2-4,9,25H,5-8,10H2,1H3;5-7H2,1-4H3,(H,15,18,19);2H2,1H3,(H,10,12,13);2-5,8H,1H3;4-6H2,1-3H3;2-5H2,1H3
• InChIKey: AIOVOBXARDIUKV-UHFFFAOYSA-N
• XLogP: 16.32
• TPSA: 491.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 40
• Rotatable Bonds: 41
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2477.28
LogP ≤ 5	16.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;8-bromo-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-(2-chloroethoxy)propane;2-(chloromethoxy)ethyl-trimethylsilane;3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methylphenol;3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?

The IUPAC name of 6-bromo-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;8-bromo-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-(2-chloroethoxy)propane;2-(chloromethoxy)ethyl-trimethylsilane;3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methylphenol;3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (CID 157126668) is 6-bromo-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;8-bromo-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-(2-chloroethoxy)propane;2-(chloromethoxy)ethyl-trimethylsilane;3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methylphenol;3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

What is the SMILES notation for 6-bromo-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;8-bromo-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-(2-chloroethoxy)propane;2-(chloromethoxy)ethyl-trimethylsilane;3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methylphenol;3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?

The canonical SMILES for 6-bromo-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;8-bromo-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-(2-chloroethoxy)propane;2-(chloromethoxy)ethyl-trimethylsilane;3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methylphenol;3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is CCCOCCCl.CCCOCCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2COCC[Si](C)(C)C)n(C)c1=O.C[Si](C)(C)CCOCCl.Cc1cccc(O)c1.Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2COCC[Si](C)(C)C.Cn1c(=O)[nH]c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2COCC[Si](C)(C)C.Cn1c2c(c(=O)[nH]c1=O)CC(Br)=N2.Cn1c2c(c(=O)n(CCOCCO)c1=O)CC(Oc1cccc(OC(F)(F)F)c1)=N2.

What is the InChIKey of 6-bromo-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;8-bromo-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-(2-chloroethoxy)propane;2-(chloromethoxy)ethyl-trimethylsilane;3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methylphenol;3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?

The InChIKey is AIOVOBXARDIUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N4O6Si.C19H23F3N4O5Si.C18H18F3N3O6.C12H19BrN4O3Si.C7H6BrN3O2.C7H8O.C6H15ClOSi.C5H11ClO/c1-6-11-34-12-10-30-21(32)19-20(29(2)23(30)33)28-22(31(19)16-35-13-14-38(3,4)5)36-17-8-7-9-18(15-17)37-24(25,26)27;1-25-15-14(16(27)24-17(25)28)26(11-29-8-9-32(2,3)4)18(23-15)30-12-6-5-7-13(10-12)31-19(20,21)22;1-23-15-13(16(26)24(17(23)27)5-7-28-8-6-25)10-14(22-15)29-11-3-2-4-12(9-11)30-18(19,20)21;1-16-9-8(10(18)15-12(16)19)17(11(13)14-9)7-20-5-6-21(2,3)4;1-11-5-3(2-4(8)9-5)6(12)10-7(11)13;1-6-3-2-4-7(8)5-6;1-9(2,3)5-4-8-6-7;1-2-4-7-5-3-6/h7-9,15H,6,10-14,16H2,1-5H3;5-7,10H,8-9,11H2,1-4H3,(H,24,27,28);2-4,9,25H,5-8,10H2,1H3;5-7H2,1-4H3,(H,15,18,19);2H2,1H3,(H,10,12,13);2-5,8H,1H3;4-6H2,1-3H3;2-5H2,1H3.

What are the key properties of 6-bromo-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;8-bromo-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-(2-chloroethoxy)propane;2-(chloromethoxy)ethyl-trimethylsilane;3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methylphenol;3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?

6-bromo-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;8-bromo-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-(2-chloroethoxy)propane;2-(chloromethoxy)ethyl-trimethylsilane;3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methylphenol;3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione has a molecular weight of 2477.28 g/mol, XLogP of 16.32, 41 rotatable bonds, 5 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;8-bromo-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-(2-chloroethoxy)propane;2-(chloromethoxy)ethyl-trimethylsilane;3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methylphenol;3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is sourced from PubChem (CID 157126668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).