[2-(2,2,3,3,3-pentafluoropropanoylamino)-6-(2,2,3,3,3-pentafluoropropanoyloxy)pyrimidin-4-yl] 2,2,3,3,3-pentafluoropropanoate

C13H2F15N3O5 — CID 91710310

IUPAC[2-(2,2,3,3,3-pentafluoropropanoylamino)-6-(2,2,3,3,3-pentafluoropropanoyloxy)pyrimidin-4-yl] 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(Nc1nc(OC(=O)C(F)(F)C(F)(F)F)cc(OC(=O)C(F)(F)C(F)(F)F)n1)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H2F15N3O5/c14-8(15,11(20,21)22)4(32)31-7-29-2(35-5(33)9(16,17)12(23,24)25)1-3(30-7)36-6(34)10(18,19)13(26,27)28/h1H,(H,29,30,31,32)
InChIKeyZAIGGKWWEMSTJZ-UHFFFAOYSA-N
MW565.15 g/mol
LogP3.82
Rot. Bonds6

About [2-(2,2,3,3,3-pentafluoropropanoylamino)-6-(2,2,3,3,3-pentafluoropropanoyloxy)pyrimidin-4-yl] 2,2,3,3,3-pentafluoropropanoate

[2-(2,2,3,3,3-pentafluoropropanoylamino)-6-(2,2,3,3,3-pentafluoropropanoyloxy)pyrimidin-4-yl] 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91710310) has the molecular formula C13H2F15N3O5 and a molecular weight of 565.15 g/mol. Its IUPAC name is [2-(2,2,3,3,3-pentafluoropropanoylamino)-6-(2,2,3,3,3-pentafluoropropanoyloxy)pyrimidin-4-yl] 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name[2-(2,2,3,3,3-pentafluoropropanoylamino)-6-(2,2,3,3,3-pentafluoropropanoyloxy)pyrimidin-4-yl] 2,2,3,3,3-pentafluoropropanoate
PubChem CID91710310
Molecular FormulaC13H2F15N3O5
Molecular Weight565.15 g/mol
Exact Mass564.98
IUPAC Name[2-(2,2,3,3,3-pentafluoropropanoylamino)-6-(2,2,3,3,3-pentafluoropropanoyloxy)pyrimidin-4-yl] 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(Nc1nc(OC(=O)C(F)(F)C(F)(F)F)cc(OC(=O)C(F)(F)C(F)(F)F)n1)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H2F15N3O5/c14-8(15,11(20,21)22)4(32)31-7-29-2(35-5(33)9(16,17)12(23,24)25)1-3(30-7)36-6(34)10(18,19)13(26,27)28/h1H,(H,29,30,31,32)
InChIKeyZAIGGKWWEMSTJZ-UHFFFAOYSA-N
XLogP3.82
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.15
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2,3,3,3-pentafluoropropanoylamino)-6-(2,2,3,3,3-pentafluoropropanoyloxy)pyrimidin-4-yl] 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of [2-(2,2,3,3,3-pentafluoropropanoylamino)-6-(2,2,3,3,3-pentafluoropropanoyloxy)pyrimidin-4-yl] 2,2,3,3,3-pentafluoropropanoate (CID 91710310) is [2-(2,2,3,3,3-pentafluoropropanoylamino)-6-(2,2,3,3,3-pentafluoropropanoyloxy)pyrimidin-4-yl] 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for [2-(2,2,3,3,3-pentafluoropropanoylamino)-6-(2,2,3,3,3-pentafluoropropanoyloxy)pyrimidin-4-yl] 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for [2-(2,2,3,3,3-pentafluoropropanoylamino)-6-(2,2,3,3,3-pentafluoropropanoyloxy)pyrimidin-4-yl] 2,2,3,3,3-pentafluoropropanoate is O=C(Nc1nc(OC(=O)C(F)(F)C(F)(F)F)cc(OC(=O)C(F)(F)C(F)(F)F)n1)C(F)(F)C(F)(F)F.
What is the InChIKey of [2-(2,2,3,3,3-pentafluoropropanoylamino)-6-(2,2,3,3,3-pentafluoropropanoyloxy)pyrimidin-4-yl] 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is ZAIGGKWWEMSTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H2F15N3O5/c14-8(15,11(20,21)22)4(32)31-7-29-2(35-5(33)9(16,17)12(23,24)25)1-3(30-7)36-6(34)10(18,19)13(26,27)28/h1H,(H,29,30,31,32).
What are the key properties of [2-(2,2,3,3,3-pentafluoropropanoylamino)-6-(2,2,3,3,3-pentafluoropropanoyloxy)pyrimidin-4-yl] 2,2,3,3,3-pentafluoropropanoate?
[2-(2,2,3,3,3-pentafluoropropanoylamino)-6-(2,2,3,3,3-pentafluoropropanoyloxy)pyrimidin-4-yl] 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 565.15 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2,3,3,3-pentafluoropropanoylamino)-6-(2,2,3,3,3-pentafluoropropanoyloxy)pyrimidin-4-yl] 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91710310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).