8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione;4-chloro-3-methylphenol;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione

C₇₄H₇₁BrCl₆F₆N₁₂O₁₃ — CID 159455823

About 8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione;4-chloro-3-methylphenol;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione

8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione;4-chloro-3-methylphenol;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione (PubChem CID 159455823) has the molecular formula C₇₄H₇₁BrCl₆F₆N₁₂O₁₃ and a molecular weight of 1743.06 g/mol. Its IUPAC name is 8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione;4-chloro-3-methylphenol;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione;4-chloro-3-methylphenol;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione
• PubChem CID: 159455823
• Molecular Formula: C₇₄H₇₁BrCl₆F₆N₁₂O₁₃
• Molecular Weight: 1743.06 g/mol
• Exact Mass: 1738.25
• IUPAC Name: 8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione;4-chloro-3-methylphenol;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione
• SMILES: CCCOCCn1c(=O)c2c(nc(Br)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCCOCCn1c(=O)c2c(nc(Oc3ccc(Cl)c(C(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cc1cc(O)ccc1Cl.Cn1c(=O)n(CCOCCO)c(=O)c2c1nc(Oc1ccc(Cl)c(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C25H23Cl2F3N4O4.C24H21Cl2F3N4O5.C18H20BrClN4O3.C7H7ClO/c1-3-11-37-12-10-33-22(35)20-21(32(2)24(33)36)31-23(34(20)14-15-4-6-16(26)7-5-15)38-17-8-9-19(27)18(13-17)25(28,29)30;1-31-20-19(21(35)32(23(31)36)8-10-37-11-9-34)33(13-14-2-4-15(25)5-3-14)22(30-20)38-16-6-7-18(26)17(12-16)24(27,28)29;1-3-9-27-10-8-23-16(25)14-15(22(2)18(23)26)21-17(19)24(14)11-12-4-6-13(20)7-5-12;1-5-4-6(9)2-3-7(5)8/h4-9,13H,3,10-12,14H2,1-2H3;2-7,12,34H,8-11,13H2,1H3;4-7H,3,8-11H2,1-2H3;2-4,9H,1H3
• InChIKey: LTYNWUHTJVILQL-UHFFFAOYSA-N
• XLogP: 14.70
• TPSA: 272.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1743.06
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione;4-chloro-3-methylphenol;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione?

The IUPAC name of 8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione;4-chloro-3-methylphenol;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione (CID 159455823) is 8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione;4-chloro-3-methylphenol;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione.

What is the SMILES notation for 8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione;4-chloro-3-methylphenol;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione?

The canonical SMILES for 8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione;4-chloro-3-methylphenol;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione is CCCOCCn1c(=O)c2c(nc(Br)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCCOCCn1c(=O)c2c(nc(Oc3ccc(Cl)c(C(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cc1cc(O)ccc1Cl.Cn1c(=O)n(CCOCCO)c(=O)c2c1nc(Oc1ccc(Cl)c(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1.

What is the InChIKey of 8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione;4-chloro-3-methylphenol;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione?

The InChIKey is LTYNWUHTJVILQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2F3N4O4.C24H21Cl2F3N4O5.C18H20BrClN4O3.C7H7ClO/c1-3-11-37-12-10-33-22(35)20-21(32(2)24(33)36)31-23(34(20)14-15-4-6-16(26)7-5-15)38-17-8-9-19(27)18(13-17)25(28,29)30;1-31-20-19(21(35)32(23(31)36)8-10-37-11-9-34)33(13-14-2-4-15(25)5-3-14)22(30-20)38-16-6-7-18(26)17(12-16)24(27,28)29;1-3-9-27-10-8-23-16(25)14-15(22(2)18(23)26)21-17(19)24(14)11-12-4-6-13(20)7-5-12;1-5-4-6(9)2-3-7(5)8/h4-9,13H,3,10-12,14H2,1-2H3;2-7,12,34H,8-11,13H2,1H3;4-7H,3,8-11H2,1-2H3;2-4,9H,1H3.

What are the key properties of 8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione;4-chloro-3-methylphenol;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione?

8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione;4-chloro-3-methylphenol;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione has a molecular weight of 1743.06 g/mol, XLogP of 14.70, 25 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione;4-chloro-3-methylphenol;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione is sourced from PubChem (CID 159455823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159455823 — identifiers, structure, computed properties (public domain)

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