1-(3-hydroxypropyl)-3-methyl-7-(2-methylpropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

C20H23F3N4O5 — CID 90440947

About 1-(3-hydroxypropyl)-3-methyl-7-(2-methylpropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

1-(3-hydroxypropyl)-3-methyl-7-(2-methylpropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90440947) has the molecular formula C20H23F3N4O5 and a molecular weight of 456.42 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-methyl-7-(2-methylpropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

• Compound Name: 1-(3-hydroxypropyl)-3-methyl-7-(2-methylpropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
• PubChem CID: 90440947
• Molecular Formula: C20H23F3N4O5
• Molecular Weight: 456.42 g/mol
• Exact Mass: 456.16
• IUPAC Name: 1-(3-hydroxypropyl)-3-methyl-7-(2-methylpropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
• SMILES: CC(C)Cn1c(Oc2cccc(OC(F)(F)F)c2)nc2c1c(=O)n(CCCO)c(=O)n2C
• InChI: InChI=1S/C20H23F3N4O5/c1-12(2)11-27-15-16(25(3)19(30)26(17(15)29)8-5-9-28)24-18(27)31-13-6-4-7-14(10-13)32-20(21,22)23/h4,6-7,10,12,28H,5,8-9,11H2,1-3H3
• InChIKey: PBZWUSMNKXUNDO-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 100.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.42
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-(3-hydroxypropyl)-3-methyl-7-(2-methylpropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90440947) is 1-(3-hydroxypropyl)-3-methyl-7-(2-methylpropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

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

The canonical SMILES for 1-(3-hydroxypropyl)-3-methyl-7-(2-methylpropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is CC(C)Cn1c(Oc2cccc(OC(F)(F)F)c2)nc2c1c(=O)n(CCCO)c(=O)n2C.

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

The InChIKey is PBZWUSMNKXUNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O5/c1-12(2)11-27-15-16(25(3)19(30)26(17(15)29)8-5-9-28)24-18(27)31-13-6-4-7-14(10-13)32-20(21,22)23/h4,6-7,10,12,28H,5,8-9,11H2,1-3H3.

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

1-(3-hydroxypropyl)-3-methyl-7-(2-methylpropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 456.42 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-hydroxypropyl)-3-methyl-7-(2-methylpropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90440947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).