1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione

C25H25F3N4O5 — CID 162593371

About 1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione

1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione (PubChem CID 162593371) has the molecular formula C25H25F3N4O5 and a molecular weight of 518.49 g/mol. Its IUPAC name is 1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione.

Molecular Properties

• Compound Name: 1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
• PubChem CID: 162593371
• Molecular Formula: C25H25F3N4O5
• Molecular Weight: 518.49 g/mol
• Exact Mass: 518.18
• IUPAC Name: 1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
• SMILES: Cc1ccc(Cn2c(Oc3cccc(C(F)(F)F)c3)nc3c2c(=O)n(CCOCCO)c(=O)n3C)cc1
• InChI: InChI=1S/C25H25F3N4O5/c1-16-6-8-17(9-7-16)15-32-20-21(30(2)24(35)31(22(20)34)10-12-36-13-11-33)29-23(32)37-19-5-3-4-18(14-19)25(26,27)28/h3-9,14,33H,10-13,15H2,1-2H3
• InChIKey: BYOUMRCQVKZFHY-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 100.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.49
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?

The IUPAC name of 1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione (CID 162593371) is 1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione.

What is the SMILES notation for 1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?

The canonical SMILES for 1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione is Cc1ccc(Cn2c(Oc3cccc(C(F)(F)F)c3)nc3c2c(=O)n(CCOCCO)c(=O)n3C)cc1.

What is the InChIKey of 1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?

The InChIKey is BYOUMRCQVKZFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O5/c1-16-6-8-17(9-7-16)15-32-20-21(30(2)24(35)31(22(20)34)10-12-36-13-11-33)29-23(32)37-19-5-3-4-18(14-19)25(26,27)28/h3-9,14,33H,10-13,15H2,1-2H3.

What are the key properties of 1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?

1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione has a molecular weight of 518.49 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione is sourced from PubChem (CID 162593371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).