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

C23H21F3N4O5 — CID 123824622

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

3-(2-hydroxyethyl)-1-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 123824622) has the molecular formula C23H21F3N4O5 and a molecular weight of 490.44 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-1-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

• Compound Name: 3-(2-hydroxyethyl)-1-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
• PubChem CID: 123824622
• Molecular Formula: C23H21F3N4O5
• Molecular Weight: 490.44 g/mol
• Exact Mass: 490.15
• IUPAC Name: 3-(2-hydroxyethyl)-1-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
• SMILES: Cc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(C)c(=O)n3CCO)cc1
• InChI: InChI=1S/C23H21F3N4O5/c1-14-6-8-15(9-7-14)13-30-18-19(29(10-11-31)22(33)28(2)20(18)32)27-21(30)34-16-4-3-5-17(12-16)35-23(24,25)26/h3-9,12,31H,10-11,13H2,1-2H3
• InChIKey: WSPRRRUHNSJBKF-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 100.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.44
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-(2-hydroxyethyl)-1-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 123824622) is 3-(2-hydroxyethyl)-1-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

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

The canonical SMILES for 3-(2-hydroxyethyl)-1-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is Cc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(C)c(=O)n3CCO)cc1.

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

The InChIKey is WSPRRRUHNSJBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O5/c1-14-6-8-15(9-7-14)13-30-18-19(29(10-11-31)22(33)28(2)20(18)32)27-21(30)34-16-4-3-5-17(12-16)35-23(24,25)26/h3-9,12,31H,10-11,13H2,1-2H3.

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

3-(2-hydroxyethyl)-1-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 490.44 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-hydroxyethyl)-1-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 123824622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).