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

C18H19F3N4O5 — CID 90402909

IUPAC3-ethyl-1-(3-hydroxypropyl)-7-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2C
InChIInChI=1S/C18H19F3N4O5/c1-3-24-14-13(15(27)25(17(24)28)8-5-9-26)23(2)16(22-14)29-11-6-4-7-12(10-11)30-18(19,20)21/h4,6-7,10,26H,3,5,8-9H2,1-2H3
InChIKeyOOUFJFLYURSUSY-UHFFFAOYSA-N
MW428.37 g/mol
LogP1.99
Rot. Bonds7

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

3-ethyl-1-(3-hydroxypropyl)-7-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402909) has the molecular formula C18H19F3N4O5 and a molecular weight of 428.37 g/mol. Its IUPAC name is 3-ethyl-1-(3-hydroxypropyl)-7-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-1-(3-hydroxypropyl)-7-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402909
Molecular FormulaC18H19F3N4O5
Molecular Weight428.37 g/mol
Exact Mass428.13
IUPAC Name3-ethyl-1-(3-hydroxypropyl)-7-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2C
InChIInChI=1S/C18H19F3N4O5/c1-3-24-14-13(15(27)25(17(24)28)8-5-9-26)23(2)16(22-14)29-11-6-4-7-12(10-11)30-18(19,20)21/h4,6-7,10,26H,3,5,8-9H2,1-2H3
InChIKeyOOUFJFLYURSUSY-UHFFFAOYSA-N
XLogP1.99
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(3-hydroxypropyl)-7-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 3-ethyl-1-(3-hydroxypropyl)-7-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402909) is 3-ethyl-1-(3-hydroxypropyl)-7-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 3-ethyl-1-(3-hydroxypropyl)-7-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 3-ethyl-1-(3-hydroxypropyl)-7-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is CCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2C.
What is the InChIKey of 3-ethyl-1-(3-hydroxypropyl)-7-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is OOUFJFLYURSUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O5/c1-3-24-14-13(15(27)25(17(24)28)8-5-9-26)23(2)16(22-14)29-11-6-4-7-12(10-11)30-18(19,20)21/h4,6-7,10,26H,3,5,8-9H2,1-2H3.
What are the key properties of 3-ethyl-1-(3-hydroxypropyl)-7-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
3-ethyl-1-(3-hydroxypropyl)-7-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 428.37 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(3-hydroxypropyl)-7-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).