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

C24H24F2N4O5 — CID 162570477

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

8-[3-(difluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione (PubChem CID 162570477) has the molecular formula C24H24F2N4O5 and a molecular weight of 486.48 g/mol. Its IUPAC name is 8-[3-(difluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 8-[3-(difluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
• PubChem CID: 162570477
• Molecular Formula: C24H24F2N4O5
• Molecular Weight: 486.48 g/mol
• Exact Mass: 486.17
• IUPAC Name: 8-[3-(difluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
• SMILES: Cc1ccc(Cn2c(Oc3cccc(OC(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1
• InChI: InChI=1S/C24H24F2N4O5/c1-15-7-9-16(10-8-15)14-30-19-20(28(2)24(33)29(21(19)32)11-4-12-31)27-23(30)35-18-6-3-5-17(13-18)34-22(25)26/h3,5-10,13,22,31H,4,11-12,14H2,1-2H3
• InChIKey: VNEOYVKIEBGQNE-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 100.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.48
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 8-[3-(difluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione (CID 162570477) is 8-[3-(difluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione.

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

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

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

The InChIKey is VNEOYVKIEBGQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O5/c1-15-7-9-16(10-8-15)14-30-19-20(28(2)24(33)29(21(19)32)11-4-12-31)27-23(30)35-18-6-3-5-17(13-18)34-22(25)26/h3,5-10,13,22,31H,4,11-12,14H2,1-2H3.

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

8-[3-(difluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 486.48 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(difluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 162570477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).