1-(3-hydroxypropyl)-3-methyl-7-(2-methylpropyl)-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione

C20H25F3N4O5 — CID 129112660

IUPAC1-(3-hydroxypropyl)-3-methyl-7-(2-methylpropyl)-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
SMILESCC(C)CN1c2c(n(C)c(=O)n(CCCO)c2=O)NC1Oc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H25F3N4O5/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/h4,6-7,10,12,18,24,28H,5,8-9,11H2,1-3H3
InChIKeyYURUNYAVOASTIA-UHFFFAOYSA-N
MW458.44 g/mol
LogP2.08
Rot. Bonds8

About 1-(3-hydroxypropyl)-3-methyl-7-(2-methylpropyl)-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione

1-(3-hydroxypropyl)-3-methyl-7-(2-methylpropyl)-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione (PubChem CID 129112660) has the molecular formula C20H25F3N4O5 and a molecular weight of 458.44 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-methyl-7-(2-methylpropyl)-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-methyl-7-(2-methylpropyl)-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
PubChem CID129112660
Molecular FormulaC20H25F3N4O5
Molecular Weight458.44 g/mol
Exact Mass458.18
IUPAC Name1-(3-hydroxypropyl)-3-methyl-7-(2-methylpropyl)-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
SMILESCC(C)CN1c2c(n(C)c(=O)n(CCCO)c2=O)NC1Oc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H25F3N4O5/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/h4,6-7,10,12,18,24,28H,5,8-9,11H2,1-3H3
InChIKeyYURUNYAVOASTIA-UHFFFAOYSA-N
XLogP2.08
TPSA97.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-methyl-7-(2-methylpropyl)-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione?
The IUPAC name of 1-(3-hydroxypropyl)-3-methyl-7-(2-methylpropyl)-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione (CID 129112660) is 1-(3-hydroxypropyl)-3-methyl-7-(2-methylpropyl)-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-methyl-7-(2-methylpropyl)-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione?
The canonical SMILES for 1-(3-hydroxypropyl)-3-methyl-7-(2-methylpropyl)-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione is CC(C)CN1c2c(n(C)c(=O)n(CCCO)c2=O)NC1Oc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-(3-hydroxypropyl)-3-methyl-7-(2-methylpropyl)-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione?
The InChIKey is YURUNYAVOASTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O5/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/h4,6-7,10,12,18,24,28H,5,8-9,11H2,1-3H3.
What are the key properties of 1-(3-hydroxypropyl)-3-methyl-7-(2-methylpropyl)-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione?
1-(3-hydroxypropyl)-3-methyl-7-(2-methylpropyl)-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione has a molecular weight of 458.44 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 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]-8,9-dihydropurine-2,6-dione is sourced from PubChem (CID 129112660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).