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

C21H17F3N4O4 — CID 90402704

IUPAC7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccccc1
InChIInChI=1S/C21H17F3N4O4/c1-2-27-17-16(18(29)26-19(27)30)28(12-13-7-4-3-5-8-13)20(25-17)31-14-9-6-10-15(11-14)32-21(22,23)24/h3-11H,2,12H2,1H3,(H,26,29,30)
InChIKeyXRQASRNNGZWNMM-UHFFFAOYSA-N
MW446.39 g/mol
LogP3.65
Rot. Bonds6

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

7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402704) has the molecular formula C21H17F3N4O4 and a molecular weight of 446.39 g/mol. Its IUPAC name is 7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402704
Molecular FormulaC21H17F3N4O4
Molecular Weight446.39 g/mol
Exact Mass446.12
IUPAC Name7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccccc1
InChIInChI=1S/C21H17F3N4O4/c1-2-27-17-16(18(29)26-19(27)30)28(12-13-7-4-3-5-8-13)20(25-17)31-14-9-6-10-15(11-14)32-21(22,23)24/h3-11H,2,12H2,1H3,(H,26,29,30)
InChIKeyXRQASRNNGZWNMM-UHFFFAOYSA-N
XLogP3.65
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402704) is 7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is CCn1c(=O)[nH]c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is XRQASRNNGZWNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O4/c1-2-27-17-16(18(29)26-19(27)30)28(12-13-7-4-3-5-8-13)20(25-17)31-14-9-6-10-15(11-14)32-21(22,23)24/h3-11H,2,12H2,1H3,(H,26,29,30).
What are the key properties of 7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 446.39 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).