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

C16H12F6N4O4 — CID 90402752

IUPAC3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)-7H-purine-2,6-dione
SMILESCn1c(=O)n(CCC(F)(F)F)c(=O)c2[nH]c(Oc3cccc(OC(F)(F)F)c3)nc21
InChIInChI=1S/C16H12F6N4O4/c1-25-11-10(12(27)26(14(25)28)6-5-15(17,18)19)23-13(24-11)29-8-3-2-4-9(7-8)30-16(20,21)22/h2-4,7H,5-6H2,1H3,(H,23,24)
InChIKeyYRYTVWGEVDNVGE-UHFFFAOYSA-N
MW438.28 g/mol
LogP3.07
Rot. Bonds5

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

3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)-7H-purine-2,6-dione (PubChem CID 90402752) has the molecular formula C16H12F6N4O4 and a molecular weight of 438.28 g/mol. Its IUPAC name is 3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)-7H-purine-2,6-dione
PubChem CID90402752
Molecular FormulaC16H12F6N4O4
Molecular Weight438.28 g/mol
Exact Mass438.08
IUPAC Name3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)-7H-purine-2,6-dione
SMILESCn1c(=O)n(CCC(F)(F)F)c(=O)c2[nH]c(Oc3cccc(OC(F)(F)F)c3)nc21
InChIInChI=1S/C16H12F6N4O4/c1-25-11-10(12(27)26(14(25)28)6-5-15(17,18)19)23-13(24-11)29-8-3-2-4-9(7-8)30-16(20,21)22/h2-4,7H,5-6H2,1H3,(H,23,24)
InChIKeyYRYTVWGEVDNVGE-UHFFFAOYSA-N
XLogP3.07
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)-7H-purine-2,6-dione?
The IUPAC name of 3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)-7H-purine-2,6-dione (CID 90402752) is 3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)-7H-purine-2,6-dione.
What is the SMILES notation for 3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)-7H-purine-2,6-dione?
The canonical SMILES for 3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)-7H-purine-2,6-dione is Cn1c(=O)n(CCC(F)(F)F)c(=O)c2[nH]c(Oc3cccc(OC(F)(F)F)c3)nc21.
What is the InChIKey of 3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)-7H-purine-2,6-dione?
The InChIKey is YRYTVWGEVDNVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6N4O4/c1-25-11-10(12(27)26(14(25)28)6-5-15(17,18)19)23-13(24-11)29-8-3-2-4-9(7-8)30-16(20,21)22/h2-4,7H,5-6H2,1H3,(H,23,24).
What are the key properties of 3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)-7H-purine-2,6-dione?
3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)-7H-purine-2,6-dione has a molecular weight of 438.28 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)-7H-purine-2,6-dione is sourced from PubChem (CID 90402752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).