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

C11H11N3O2 — CID 168500948

IUPAC4-ethynyl-1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ncc(OC)cn2)C1
InChIInChI=1S/C11H11N3O2/c1-3-8-4-10(15)14(7-8)11-12-5-9(16-2)6-13-11/h1,5-6,8H,4,7H2,2H3
InChIKeyUCTHJKVFPJYEEU-UHFFFAOYSA-N
MW217.23 g/mol
LogP0.47
Rot. Bonds2

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

4-ethynyl-1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-one (PubChem CID 168500948) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 4-ethynyl-1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-one
PubChem CID168500948
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name4-ethynyl-1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ncc(OC)cn2)C1
InChIInChI=1S/C11H11N3O2/c1-3-8-4-10(15)14(7-8)11-12-5-9(16-2)6-13-11/h1,5-6,8H,4,7H2,2H3
InChIKeyUCTHJKVFPJYEEU-UHFFFAOYSA-N
XLogP0.47
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethynyl-1-(5-methylpyrimidin-2-yl)pyrrolidin-2-one
CID 168501389
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-(3-methoxyphenyl)pyrrolidin-2-one
CID 168500928
1-(5-bromo-3-methoxy-2-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168500913
1-(2,6-dimethoxy-3-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168500900
4-ethynyl-1-(5-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168501135
methyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylate
CID 168500771
4-ethynyl-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 168501478
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

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-one (CID 168500948) is 4-ethynyl-1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-one is C#CC1CC(=O)N(c2ncc(OC)cn2)C1.
What is the InChIKey of 4-ethynyl-1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-one?
The InChIKey is UCTHJKVFPJYEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-3-8-4-10(15)14(7-8)11-12-5-9(16-2)6-13-11/h1,5-6,8H,4,7H2,2H3.
What are the key properties of 4-ethynyl-1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-one?
4-ethynyl-1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-one has a molecular weight of 217.23 g/mol, XLogP of 0.47, 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-methoxypyrimidin-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 168500948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).