3-fluoro-2,6-dioxo-N-[5-(trifluoromethyl)-1,3-oxazol-2-yl]purine-9-carboxamide

C10H4F4N6O4 — CID 142675463

IUPAC3-fluoro-2,6-dioxo-N-[5-(trifluoromethyl)-1,3-oxazol-2-yl]purine-9-carboxamide
SMILESO=C(Nc1ncc(C(F)(F)F)o1)n1cnc2c(=O)[nH]c(=O)n(F)c21
InChIInChI=1S/C10H4F4N6O4/c11-10(12,13)3-1-15-7(24-3)18-8(22)19-2-16-4-5(21)17-9(23)20(14)6(4)19/h1-2H,(H,15,18,22)(H,17,21,23)
InChIKeyGNGMIYTVWYQQQJ-UHFFFAOYSA-N
MW348.17 g/mol
LogP0.71
Rot. Bonds1

About 3-fluoro-2,6-dioxo-N-[5-(trifluoromethyl)-1,3-oxazol-2-yl]purine-9-carboxamide

3-fluoro-2,6-dioxo-N-[5-(trifluoromethyl)-1,3-oxazol-2-yl]purine-9-carboxamide (PubChem CID 142675463) has the molecular formula C10H4F4N6O4 and a molecular weight of 348.17 g/mol. Its IUPAC name is 3-fluoro-2,6-dioxo-N-[5-(trifluoromethyl)-1,3-oxazol-2-yl]purine-9-carboxamide.

Molecular Properties

Compound Name3-fluoro-2,6-dioxo-N-[5-(trifluoromethyl)-1,3-oxazol-2-yl]purine-9-carboxamide
PubChem CID142675463
Molecular FormulaC10H4F4N6O4
Molecular Weight348.17 g/mol
Exact Mass348.02
IUPAC Name3-fluoro-2,6-dioxo-N-[5-(trifluoromethyl)-1,3-oxazol-2-yl]purine-9-carboxamide
SMILESO=C(Nc1ncc(C(F)(F)F)o1)n1cnc2c(=O)[nH]c(=O)n(F)c21
InChIInChI=1S/C10H4F4N6O4/c11-10(12,13)3-1-15-7(24-3)18-8(22)19-2-16-4-5(21)17-9(23)20(14)6(4)19/h1-2H,(H,15,18,22)(H,17,21,23)
InChIKeyGNGMIYTVWYQQQJ-UHFFFAOYSA-N
XLogP0.71
TPSA127.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2,6-dioxo-N-[5-(trifluoromethyl)-1,3-oxazol-2-yl]purine-9-carboxamide?
The IUPAC name of 3-fluoro-2,6-dioxo-N-[5-(trifluoromethyl)-1,3-oxazol-2-yl]purine-9-carboxamide (CID 142675463) is 3-fluoro-2,6-dioxo-N-[5-(trifluoromethyl)-1,3-oxazol-2-yl]purine-9-carboxamide.
What is the SMILES notation for 3-fluoro-2,6-dioxo-N-[5-(trifluoromethyl)-1,3-oxazol-2-yl]purine-9-carboxamide?
The canonical SMILES for 3-fluoro-2,6-dioxo-N-[5-(trifluoromethyl)-1,3-oxazol-2-yl]purine-9-carboxamide is O=C(Nc1ncc(C(F)(F)F)o1)n1cnc2c(=O)[nH]c(=O)n(F)c21.
What is the InChIKey of 3-fluoro-2,6-dioxo-N-[5-(trifluoromethyl)-1,3-oxazol-2-yl]purine-9-carboxamide?
The InChIKey is GNGMIYTVWYQQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F4N6O4/c11-10(12,13)3-1-15-7(24-3)18-8(22)19-2-16-4-5(21)17-9(23)20(14)6(4)19/h1-2H,(H,15,18,22)(H,17,21,23).
What are the key properties of 3-fluoro-2,6-dioxo-N-[5-(trifluoromethyl)-1,3-oxazol-2-yl]purine-9-carboxamide?
3-fluoro-2,6-dioxo-N-[5-(trifluoromethyl)-1,3-oxazol-2-yl]purine-9-carboxamide has a molecular weight of 348.17 g/mol, XLogP of 0.71, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2,6-dioxo-N-[5-(trifluoromethyl)-1,3-oxazol-2-yl]purine-9-carboxamide is sourced from PubChem (CID 142675463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).