4-ethynyl-1-(5-methylpyrimidin-2-yl)pyrrolidin-2-one

C11H11N3O — CID 168501389

IUPAC4-ethynyl-1-(5-methylpyrimidin-2-yl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ncc(C)cn2)C1
InChIInChI=1S/C11H11N3O/c1-3-9-4-10(15)14(7-9)11-12-5-8(2)6-13-11/h1,5-6,9H,4,7H2,2H3
InChIKeyBGPDZRDRIHKACX-UHFFFAOYSA-N
MW201.23 g/mol
LogP0.77
Rot. Bonds1

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

4-ethynyl-1-(5-methylpyrimidin-2-yl)pyrrolidin-2-one (PubChem CID 168501389) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is 4-ethynyl-1-(5-methylpyrimidin-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-(5-methylpyrimidin-2-yl)pyrrolidin-2-one
PubChem CID168501389
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name4-ethynyl-1-(5-methylpyrimidin-2-yl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ncc(C)cn2)C1
InChIInChI=1S/C11H11N3O/c1-3-9-4-10(15)14(7-9)11-12-5-8(2)6-13-11/h1,5-6,9H,4,7H2,2H3
InChIKeyBGPDZRDRIHKACX-UHFFFAOYSA-N
XLogP0.77
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromopyrimidin-2-yl)-4-ethynylpyrrolidin-2-one
CID 168502516
4-ethynyl-1-(5-iodopyrimidin-2-yl)pyrrolidin-2-one
CID 168502519
4-ethynyl-1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-one
CID 168500948
4-ethynyl-1-(5-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168501135
4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one
CID 168501132
4-ethynyl-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 168501478
4-ethynyl-1-(3-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168501383
1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501354
4-ethynyl-1-(4-phenylpyrimidin-2-yl)pyrrolidin-2-one
CID 168502946
1-(5-amino-2-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168502286
4-ethynyl-1-(1-methylimidazol-2-yl)pyrrolidin-2-one
CID 168501466
1-(3-chloro-5-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501294

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-(5-methylpyrimidin-2-yl)pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-(5-methylpyrimidin-2-yl)pyrrolidin-2-one (CID 168501389) is 4-ethynyl-1-(5-methylpyrimidin-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-(5-methylpyrimidin-2-yl)pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-(5-methylpyrimidin-2-yl)pyrrolidin-2-one is C#CC1CC(=O)N(c2ncc(C)cn2)C1.
What is the InChIKey of 4-ethynyl-1-(5-methylpyrimidin-2-yl)pyrrolidin-2-one?
The InChIKey is BGPDZRDRIHKACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O/c1-3-9-4-10(15)14(7-9)11-12-5-8(2)6-13-11/h1,5-6,9H,4,7H2,2H3.
What are the key properties of 4-ethynyl-1-(5-methylpyrimidin-2-yl)pyrrolidin-2-one?
4-ethynyl-1-(5-methylpyrimidin-2-yl)pyrrolidin-2-one has a molecular weight of 201.23 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-(5-methylpyrimidin-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 168501389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).