4-ethynyl-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-2-one

C11H10FN3O2 — CID 168500896

IUPAC4-ethynyl-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2nc(OC)ncc2F)C1
InChIInChI=1S/C11H10FN3O2/c1-3-7-4-9(16)15(6-7)10-8(12)5-13-11(14-10)17-2/h1,5,7H,4,6H2,2H3
InChIKeyNTIDPFHWOMUWPO-UHFFFAOYSA-N
MW235.22 g/mol
LogP0.61
Rot. Bonds2

About 4-ethynyl-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-2-one

4-ethynyl-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-2-one (PubChem CID 168500896) has the molecular formula C11H10FN3O2 and a molecular weight of 235.22 g/mol. Its IUPAC name is 4-ethynyl-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-2-one
PubChem CID168500896
Molecular FormulaC11H10FN3O2
Molecular Weight235.22 g/mol
Exact Mass235.08
IUPAC Name4-ethynyl-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2nc(OC)ncc2F)C1
InChIInChI=1S/C11H10FN3O2/c1-3-7-4-9(16)15(6-7)10-8(12)5-13-11(14-10)17-2/h1,5,7H,4,6H2,2H3
InChIKeyNTIDPFHWOMUWPO-UHFFFAOYSA-N
XLogP0.61
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-2-one (CID 168500896) is 4-ethynyl-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-2-one is C#CC1CC(=O)N(c2nc(OC)ncc2F)C1.
What is the InChIKey of 4-ethynyl-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-2-one?
The InChIKey is NTIDPFHWOMUWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2/c1-3-7-4-9(16)15(6-7)10-8(12)5-13-11(14-10)17-2/h1,5,7H,4,6H2,2H3.
What are the key properties of 4-ethynyl-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-2-one?
4-ethynyl-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-2-one has a molecular weight of 235.22 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 168500896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).