1-(2-chloro-5-fluoropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one

C10H7ClFN3O — CID 168502496

IUPAC1-(2-chloro-5-fluoropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2nc(Cl)ncc2F)C1
InChIInChI=1S/C10H7ClFN3O/c1-2-6-3-8(16)15(5-6)9-7(12)4-13-10(11)14-9/h1,4,6H,3,5H2
InChIKeyVFEAPCCWZJUYAZ-UHFFFAOYSA-N
MW239.64 g/mol
LogP1.26
Rot. Bonds1

About 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one

1-(2-chloro-5-fluoropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one (PubChem CID 168502496) has the molecular formula C10H7ClFN3O and a molecular weight of 239.64 g/mol. Its IUPAC name is 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-chloro-5-fluoropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one
PubChem CID168502496
Molecular FormulaC10H7ClFN3O
Molecular Weight239.64 g/mol
Exact Mass239.03
IUPAC Name1-(2-chloro-5-fluoropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2nc(Cl)ncc2F)C1
InChIInChI=1S/C10H7ClFN3O/c1-2-6-3-8(16)15(5-6)9-7(12)4-13-10(11)14-9/h1,4,6H,3,5H2
InChIKeyVFEAPCCWZJUYAZ-UHFFFAOYSA-N
XLogP1.26
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.64
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one (CID 168502496) is 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2nc(Cl)ncc2F)C1.
What is the InChIKey of 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one?
The InChIKey is VFEAPCCWZJUYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFN3O/c1-2-6-3-8(16)15(5-6)9-7(12)4-13-10(11)14-9/h1,4,6H,3,5H2.
What are the key properties of 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one?
1-(2-chloro-5-fluoropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one has a molecular weight of 239.64 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168502496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).