4-amino-5,5-dimethyl-2-(4,4,5,5,5-pentafluoropentyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one

C13H15F5N4O — CID 58425692

IUPAC4-amino-5,5-dimethyl-2-(4,4,5,5,5-pentafluoropentyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(CCCC(F)(F)C(F)(F)F)nc(N)c21
InChIInChI=1S/C13H15F5N4O/c1-11(2)7-8(19)20-6(21-9(7)22-10(11)23)4-3-5-12(14,15)13(16,17)18/h3-5H2,1-2H3,(H3,19,20,21,22,23)
InChIKeyYAQJSQANPDWHCJ-UHFFFAOYSA-N
MW338.28 g/mol
LogP2.81
Rot. Bonds4

About 4-amino-5,5-dimethyl-2-(4,4,5,5,5-pentafluoropentyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-5,5-dimethyl-2-(4,4,5,5,5-pentafluoropentyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58425692) has the molecular formula C13H15F5N4O and a molecular weight of 338.28 g/mol. Its IUPAC name is 4-amino-5,5-dimethyl-2-(4,4,5,5,5-pentafluoropentyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-5,5-dimethyl-2-(4,4,5,5,5-pentafluoropentyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58425692
Molecular FormulaC13H15F5N4O
Molecular Weight338.28 g/mol
Exact Mass338.12
IUPAC Name4-amino-5,5-dimethyl-2-(4,4,5,5,5-pentafluoropentyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(CCCC(F)(F)C(F)(F)F)nc(N)c21
InChIInChI=1S/C13H15F5N4O/c1-11(2)7-8(19)20-6(21-9(7)22-10(11)23)4-3-5-12(14,15)13(16,17)18/h3-5H2,1-2H3,(H3,19,20,21,22,23)
InChIKeyYAQJSQANPDWHCJ-UHFFFAOYSA-N
XLogP2.81
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-amino-5,5-dimethyl-2-(4,4,5,5,5-pentafluoropentyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-5,5-dimethyl-2-(4,4,5,5,5-pentafluoropentyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58425692) is 4-amino-5,5-dimethyl-2-(4,4,5,5,5-pentafluoropentyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-5,5-dimethyl-2-(4,4,5,5,5-pentafluoropentyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-5,5-dimethyl-2-(4,4,5,5,5-pentafluoropentyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)Nc2nc(CCCC(F)(F)C(F)(F)F)nc(N)c21.
What is the InChIKey of 4-amino-5,5-dimethyl-2-(4,4,5,5,5-pentafluoropentyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is YAQJSQANPDWHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F5N4O/c1-11(2)7-8(19)20-6(21-9(7)22-10(11)23)4-3-5-12(14,15)13(16,17)18/h3-5H2,1-2H3,(H3,19,20,21,22,23).
What are the key properties of 4-amino-5,5-dimethyl-2-(4,4,5,5,5-pentafluoropentyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-5,5-dimethyl-2-(4,4,5,5,5-pentafluoropentyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 338.28 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5,5-dimethyl-2-(4,4,5,5,5-pentafluoropentyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58425692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).