7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione

C24H22ClF3N4O6 — CID 90403205

About 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione (PubChem CID 90403205) has the molecular formula C24H22ClF3N4O6 and a molecular weight of 554.91 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
• PubChem CID: 90403205
• Molecular Formula: C24H22ClF3N4O6
• Molecular Weight: 554.91 g/mol
• Exact Mass: 554.12
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
• SMILES: Cn1c(=O)n(CCO)c(=O)c2c1nc(OCCOc1ccccc1OC(F)(F)F)n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C24H22ClF3N4O6/c1-30-20-19(21(34)31(10-11-33)23(30)35)32(14-15-6-8-16(25)9-7-15)22(29-20)37-13-12-36-17-4-2-3-5-18(17)38-24(26,27)28/h2-9,33H,10-14H2,1H3
• InChIKey: BDTHMLNHGHUNPS-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 109.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.91
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?

The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione (CID 90403205) is 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione.

What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione is Cn1c(=O)n(CCO)c(=O)c2c1nc(OCCOc1ccccc1OC(F)(F)F)n2Cc1ccc(Cl)cc1.

What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?

The InChIKey is BDTHMLNHGHUNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O6/c1-30-20-19(21(34)31(10-11-33)23(30)35)32(14-15-6-8-16(25)9-7-15)22(29-20)37-13-12-36-17-4-2-3-5-18(17)38-24(26,27)28/h2-9,33H,10-14H2,1H3.

What are the key properties of 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?

7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione has a molecular weight of 554.91 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione is sourced from PubChem (CID 90403205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).