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

C73H74BrCl3F9N15O11 — CID 161181838

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

8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;ethanol;3-(trifluoromethoxy)aniline (PubChem CID 161181838) has the molecular formula C73H74BrCl3F9N15O11 and a molecular weight of 1694.73 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-[3-(trifluoromethoxy)anilino]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;ethanol;3-(trifluoromethoxy)aniline.

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-[3-(trifluoromethoxy)anilino]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;ethanol;3-(trifluoromethoxy)aniline
• PubChem CID: 161181838
• Molecular Formula: C73H74BrCl3F9N15O11
• Molecular Weight: 1694.73 g/mol
• Exact Mass: 1691.38
• IUPAC Name: 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;ethanol;3-(trifluoromethoxy)aniline
• SMILES: CCCCn1c(=O)c2c(nc(Br)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCCCn1c(=O)c2c(nc(Nc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCO.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Nc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.Nc1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C24H23ClF3N5O3.C23H21ClF3N5O4.C17H18BrClN4O2.C7H6F3NO.C2H6O/c1-3-4-12-32-21(34)19-20(31(2)23(32)35)30-22(33(19)14-15-8-10-16(25)11-9-15)29-17-6-5-7-18(13-17)36-24(26,27)28;1-30-19-18(20(34)31(22(30)35)10-3-11-33)32(13-14-6-8-15(24)9-7-14)21(29-19)28-16-4-2-5-17(12-16)36-23(25,26)27;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;8-7(9,10)12-6-3-1-2-5(11)4-6;1-2-3/h5-11,13H,3-4,12,14H2,1-2H3,(H,29,30);2,4-9,12,33H,3,10-11,13H2,1H3,(H,28,29);5-8H,3-4,9-10H2,1-2H3;1-4H,11H2;3H,2H2,1H3
• InChIKey: USOGDPFTRVVMKN-UHFFFAOYSA-N
• XLogP: 13.99
• TPSA: 303.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1694.73
LogP ≤ 5	13.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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-[3-(trifluoromethoxy)anilino]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;ethanol;3-(trifluoromethoxy)aniline?

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-[3-(trifluoromethoxy)anilino]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;ethanol;3-(trifluoromethoxy)aniline (CID 161181838) is 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;ethanol;3-(trifluoromethoxy)aniline.

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-[3-(trifluoromethoxy)anilino]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;ethanol;3-(trifluoromethoxy)aniline?

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-[3-(trifluoromethoxy)anilino]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;ethanol;3-(trifluoromethoxy)aniline is CCCCn1c(=O)c2c(nc(Br)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCCCn1c(=O)c2c(nc(Nc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCO.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Nc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.Nc1cccc(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-[3-(trifluoromethoxy)anilino]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;ethanol;3-(trifluoromethoxy)aniline?

The InChIKey is USOGDPFTRVVMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N5O3.C23H21ClF3N5O4.C17H18BrClN4O2.C7H6F3NO.C2H6O/c1-3-4-12-32-21(34)19-20(31(2)23(32)35)30-22(33(19)14-15-8-10-16(25)11-9-15)29-17-6-5-7-18(13-17)36-24(26,27)28;1-30-19-18(20(34)31(22(30)35)10-3-11-33)32(13-14-6-8-15(24)9-7-14)21(29-19)28-16-4-2-5-17(12-16)36-23(25,26)27;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;8-7(9,10)12-6-3-1-2-5(11)4-6;1-2-3/h5-11,13H,3-4,12,14H2,1-2H3,(H,29,30);2,4-9,12,33H,3,10-11,13H2,1H3,(H,28,29);5-8H,3-4,9-10H2,1-2H3;1-4H,11H2;3H,2H2,1H3.

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-[3-(trifluoromethoxy)anilino]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;ethanol;3-(trifluoromethoxy)aniline?

8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;ethanol;3-(trifluoromethoxy)aniline has a molecular weight of 1694.73 g/mol, XLogP of 13.99, 22 rotatable bonds, 5 hydrogen bond donors, and 26 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-[3-(trifluoromethoxy)anilino]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;ethanol;3-(trifluoromethoxy)aniline is sourced from PubChem (CID 161181838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).