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

C17H17F3N4O5 — CID 141416278

IUPAC8-[2-ethyl-3-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3,7-dihydropurine-2,6-dione
SMILESCCc1c(Oc2nc3[nH]c(=O)n(CCCO)c(=O)c3[nH]2)cccc1OC(F)(F)F
InChIInChI=1S/C17H17F3N4O5/c1-2-9-10(5-3-6-11(9)29-17(18,19)20)28-15-21-12-13(22-15)23-16(27)24(14(12)26)7-4-8-25/h3,5-6,25H,2,4,7-8H2,1H3,(H,21,22)(H,23,27)
InChIKeyYTVBVIOVISWOQX-UHFFFAOYSA-N
MW414.34 g/mol
LogP2.05
Rot. Bonds7

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

8-[2-ethyl-3-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3,7-dihydropurine-2,6-dione (PubChem CID 141416278) has the molecular formula C17H17F3N4O5 and a molecular weight of 414.34 g/mol. Its IUPAC name is 8-[2-ethyl-3-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[2-ethyl-3-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3,7-dihydropurine-2,6-dione
PubChem CID141416278
Molecular FormulaC17H17F3N4O5
Molecular Weight414.34 g/mol
Exact Mass414.12
IUPAC Name8-[2-ethyl-3-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3,7-dihydropurine-2,6-dione
SMILESCCc1c(Oc2nc3[nH]c(=O)n(CCCO)c(=O)c3[nH]2)cccc1OC(F)(F)F
InChIInChI=1S/C17H17F3N4O5/c1-2-9-10(5-3-6-11(9)29-17(18,19)20)28-15-21-12-13(22-15)23-16(27)24(14(12)26)7-4-8-25/h3,5-6,25H,2,4,7-8H2,1H3,(H,21,22)(H,23,27)
InChIKeyYTVBVIOVISWOQX-UHFFFAOYSA-N
XLogP2.05
TPSA122.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(4-Chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[3-(trifluoromethyloxy)phenoxy]purine-2,6-dione
CID 85473438
1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(2,4-dimethoxy-3-methylphenyl)ethenyl)-7-methyl-, (E)-
CID 6448862
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(2-(3,4,5-trimethoxyphenyl)ethenyl)-, (E)-, hydrate (2:1)
CID 5379539
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,5-dimethoxyphenyl)ethenyl)-1,3-dipropyl-, (E)-
CID 5379728
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,5-dimethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
CID 5379806
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(3,4,5-trimethoxyphenyl)ethenyl)-, (E)-
CID 6448586
1H-Purine-2,6-dione, 3,7-dihydro-1,3-di-2-propenyl-8-(2-(3,4,5-trimethoxyphenyl)ethenyl)-, (E)-
CID 6448604
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dibutyl-8-(2-(3,4,5-trimethoxyphenyl)ethenyl)-, (E)-
CID 6448606
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(2,3,4-trimethoxyphenyl)ethenyl)-, (E)-
CID 6448757
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(2,4,5-trimethoxyphenyl)ethenyl)-, (E)-
CID 6448759
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2,4-dimethoxy-3-methylphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
CID 6448779
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2,4-dimethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
CID 6448781

Frequently Asked Questions

What is the IUPAC name of 8-[2-ethyl-3-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-[2-ethyl-3-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3,7-dihydropurine-2,6-dione (CID 141416278) is 8-[2-ethyl-3-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[2-ethyl-3-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-[2-ethyl-3-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3,7-dihydropurine-2,6-dione is CCc1c(Oc2nc3[nH]c(=O)n(CCCO)c(=O)c3[nH]2)cccc1OC(F)(F)F.
What is the InChIKey of 8-[2-ethyl-3-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3,7-dihydropurine-2,6-dione?
The InChIKey is YTVBVIOVISWOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O5/c1-2-9-10(5-3-6-11(9)29-17(18,19)20)28-15-21-12-13(22-15)23-16(27)24(14(12)26)7-4-8-25/h3,5-6,25H,2,4,7-8H2,1H3,(H,21,22)(H,23,27).
What are the key properties of 8-[2-ethyl-3-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3,7-dihydropurine-2,6-dione?
8-[2-ethyl-3-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3,7-dihydropurine-2,6-dione has a molecular weight of 414.34 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-ethyl-3-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 141416278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).