8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;methane;2-[3-(trifluoromethoxy)phenoxy]ethanol

C78H81BrCl3F9N12O16 — CID 159137123

About 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;methane;2-[3-(trifluoromethoxy)phenoxy]ethanol

8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;methane;2-[3-(trifluoromethoxy)phenoxy]ethanol (PubChem CID 159137123) has the molecular formula C78H81BrCl3F9N12O16 and a molecular weight of 1799.82 g/mol. Its IUPAC name is 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;methane;2-[3-(trifluoromethoxy)phenoxy]ethanol.

Molecular Properties

• Compound Name: 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;methane;2-[3-(trifluoromethoxy)phenoxy]ethanol
• PubChem CID: 159137123
• Molecular Formula: C78H81BrCl3F9N12O16
• Molecular Weight: 1799.82 g/mol
• Exact Mass: 1796.40
• IUPAC Name: 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;methane;2-[3-(trifluoromethoxy)phenoxy]ethanol
• SMILES: C.CCCCn1c(=O)c2c(nc(Br)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCCCn1c(=O)c2c(nc(OCCOc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)n(CCCO)c(=O)c2c1nc(OCCOc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.OCCOc1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C26H26ClF3N4O5.C25H24ClF3N4O6.C17H18BrClN4O2.C9H9F3O3.CH4/c1-3-4-12-33-23(35)21-22(32(2)25(33)36)31-24(34(21)16-17-8-10-18(27)11-9-17)38-14-13-37-19-6-5-7-20(15-19)39-26(28,29)30;1-31-21-20(22(35)32(24(31)36)10-3-11-34)33(15-16-6-8-17(26)9-7-16)23(30-21)38-13-12-37-18-4-2-5-19(14-18)39-25(27,28)29;1-3-4-9-22-15(24)13-14(21(2)17(22)25)20-16(18)23(13)10-11-5-7-12(19)8-6-11;10-9(11,12)15-8-3-1-2-7(6-8)14-5-4-13;/h5-11,15H,3-4,12-14,16H2,1-2H3;2,4-9,14,34H,3,10-13,15H2,1H3;5-8H,3-4,9-10H2,1-2H3;1-3,6,13H,4-5H2;1H4
• InChIKey: KHQBTOWUMNAVPJ-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 299.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 31
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1799.82
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;methane;2-[3-(trifluoromethoxy)phenoxy]ethanol?

The IUPAC name of 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;methane;2-[3-(trifluoromethoxy)phenoxy]ethanol (CID 159137123) is 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;methane;2-[3-(trifluoromethoxy)phenoxy]ethanol.

What is the SMILES notation for 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;methane;2-[3-(trifluoromethoxy)phenoxy]ethanol?

The canonical SMILES for 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;methane;2-[3-(trifluoromethoxy)phenoxy]ethanol is C.CCCCn1c(=O)c2c(nc(Br)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCCCn1c(=O)c2c(nc(OCCOc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)n(CCCO)c(=O)c2c1nc(OCCOc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.OCCOc1cccc(OC(F)(F)F)c1.

What is the InChIKey of 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;methane;2-[3-(trifluoromethoxy)phenoxy]ethanol?

The InChIKey is KHQBTOWUMNAVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N4O5.C25H24ClF3N4O6.C17H18BrClN4O2.C9H9F3O3.CH4/c1-3-4-12-33-23(35)21-22(32(2)25(33)36)31-24(34(21)16-17-8-10-18(27)11-9-17)38-14-13-37-19-6-5-7-20(15-19)39-26(28,29)30;1-31-21-20(22(35)32(24(31)36)10-3-11-34)33(15-16-6-8-17(26)9-7-16)23(30-21)38-13-12-37-18-4-2-5-19(14-18)39-25(27,28)29;1-3-4-9-22-15(24)13-14(21(2)17(22)25)20-16(18)23(13)10-11-5-7-12(19)8-6-11;10-9(11,12)15-8-3-1-2-7(6-8)14-5-4-13;/h5-11,15H,3-4,12-14,16H2,1-2H3;2,4-9,14,34H,3,10-13,15H2,1H3;5-8H,3-4,9-10H2,1-2H3;1-3,6,13H,4-5H2;1H4.

What are the key properties of 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;methane;2-[3-(trifluoromethoxy)phenoxy]ethanol?

8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;methane;2-[3-(trifluoromethoxy)phenoxy]ethanol has a molecular weight of 1799.82 g/mol, XLogP of 13.85, 31 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;methane;2-[3-(trifluoromethoxy)phenoxy]ethanol is sourced from PubChem (CID 159137123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).