8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-bromopropane;7-[(4-chlorophenyl)methyl]-3,8-dimethyl-1-propylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;2-[3-(trifluoromethoxy)phenoxy]ethanol

C67H69Br2Cl3F6N12O12 — CID 158992287

About 8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-bromopropane;7-[(4-chlorophenyl)methyl]-3,8-dimethyl-1-propylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;2-[3-(trifluoromethoxy)phenoxy]ethanol

8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-bromopropane;7-[(4-chlorophenyl)methyl]-3,8-dimethyl-1-propylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;2-[3-(trifluoromethoxy)phenoxy]ethanol (PubChem CID 158992287) has the molecular formula C67H69Br2Cl3F6N12O12 and a molecular weight of 1614.52 g/mol. Its IUPAC name is 8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-bromopropane;7-[(4-chlorophenyl)methyl]-3,8-dimethyl-1-propylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;2-[3-(trifluoromethoxy)phenoxy]ethanol.

Molecular Properties

• Compound Name: 8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-bromopropane;7-[(4-chlorophenyl)methyl]-3,8-dimethyl-1-propylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;2-[3-(trifluoromethoxy)phenoxy]ethanol
• PubChem CID: 158992287
• Molecular Formula: C67H69Br2Cl3F6N12O12
• Molecular Weight: 1614.52 g/mol
• Exact Mass: 1610.25
• IUPAC Name: 8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-bromopropane;7-[(4-chlorophenyl)methyl]-3,8-dimethyl-1-propylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;2-[3-(trifluoromethoxy)phenoxy]ethanol
• SMILES: CCCBr.CCCn1c(=O)c2c(nc(C)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCCn1c(=O)c2c(nc(OCCOc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2Cc1ccc(Cl)cc1.OCCOc1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C25H24ClF3N4O5.C17H19ClN4O2.C13H10BrClN4O2.C9H9F3O3.C3H7Br/c1-3-11-32-22(34)20-21(31(2)24(32)35)30-23(33(20)15-16-7-9-17(26)10-8-16)37-13-12-36-18-5-4-6-19(14-18)38-25(27,28)29;1-4-9-21-16(23)14-15(20(3)17(21)24)19-11(2)22(14)10-12-5-7-13(18)8-6-12;1-18-10-9(11(20)17-13(18)21)19(12(14)16-10)6-7-2-4-8(15)5-3-7;10-9(11,12)15-8-3-1-2-7(6-8)14-5-4-13;1-2-3-4/h4-10,14H,3,11-13,15H2,1-2H3;5-8H,4,9-10H2,1-3H3;2-5H,6H2,1H3,(H,17,20,21);1-3,6,13H,4-5H2;2-3H2,1H3
• InChIKey: JQHRDSIOWAPEPK-UHFFFAOYSA-N
• XLogP: 12.32
• TPSA: 262.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1614.52
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-bromopropane;7-[(4-chlorophenyl)methyl]-3,8-dimethyl-1-propylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;2-[3-(trifluoromethoxy)phenoxy]ethanol (CID 158992287) is 8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-bromopropane;7-[(4-chlorophenyl)methyl]-3,8-dimethyl-1-propylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;2-[3-(trifluoromethoxy)phenoxy]ethanol.

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

The canonical SMILES for 8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-bromopropane;7-[(4-chlorophenyl)methyl]-3,8-dimethyl-1-propylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;2-[3-(trifluoromethoxy)phenoxy]ethanol is CCCBr.CCCn1c(=O)c2c(nc(C)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCCn1c(=O)c2c(nc(OCCOc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2Cc1ccc(Cl)cc1.OCCOc1cccc(OC(F)(F)F)c1.

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

The InChIKey is JQHRDSIOWAPEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O5.C17H19ClN4O2.C13H10BrClN4O2.C9H9F3O3.C3H7Br/c1-3-11-32-22(34)20-21(31(2)24(32)35)30-23(33(20)15-16-7-9-17(26)10-8-16)37-13-12-36-18-5-4-6-19(14-18)38-25(27,28)29;1-4-9-21-16(23)14-15(20(3)17(21)24)19-11(2)22(14)10-12-5-7-13(18)8-6-12;1-18-10-9(11(20)17-13(18)21)19(12(14)16-10)6-7-2-4-8(15)5-3-7;10-9(11,12)15-8-3-1-2-7(6-8)14-5-4-13;1-2-3-4/h4-10,14H,3,11-13,15H2,1-2H3;5-8H,4,9-10H2,1-3H3;2-5H,6H2,1H3,(H,17,20,21);1-3,6,13H,4-5H2;2-3H2,1H3.

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

8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-bromopropane;7-[(4-chlorophenyl)methyl]-3,8-dimethyl-1-propylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;2-[3-(trifluoromethoxy)phenoxy]ethanol has a molecular weight of 1614.52 g/mol, XLogP of 12.32, 21 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-bromopropane;7-[(4-chlorophenyl)methyl]-3,8-dimethyl-1-propylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;2-[3-(trifluoromethoxy)phenoxy]ethanol is sourced from PubChem (CID 158992287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).