1-(4,6-dimethoxypyrimidin-2-yl)-4-ethynylpyrrolidin-2-one

C12H13N3O3 — CID 168500933

IUPAC1-(4,6-dimethoxypyrimidin-2-yl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2nc(OC)cc(OC)n2)C1
InChIInChI=1S/C12H13N3O3/c1-4-8-5-11(16)15(7-8)12-13-9(17-2)6-10(14-12)18-3/h1,6,8H,5,7H2,2-3H3
InChIKeyZMYLYBHRDJSBQH-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.48
Rot. Bonds3

About 1-(4,6-dimethoxypyrimidin-2-yl)-4-ethynylpyrrolidin-2-one

1-(4,6-dimethoxypyrimidin-2-yl)-4-ethynylpyrrolidin-2-one (PubChem CID 168500933) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 1-(4,6-dimethoxypyrimidin-2-yl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(4,6-dimethoxypyrimidin-2-yl)-4-ethynylpyrrolidin-2-one
PubChem CID168500933
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name1-(4,6-dimethoxypyrimidin-2-yl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2nc(OC)cc(OC)n2)C1
InChIInChI=1S/C12H13N3O3/c1-4-8-5-11(16)15(7-8)12-13-9(17-2)6-10(14-12)18-3/h1,6,8H,5,7H2,2-3H3
InChIKeyZMYLYBHRDJSBQH-UHFFFAOYSA-N
XLogP0.48
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4,6-dimethoxypyrimidin-2-yl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-4-ethynylpyrrolidin-2-one (CID 168500933) is 1-(4,6-dimethoxypyrimidin-2-yl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(4,6-dimethoxypyrimidin-2-yl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(4,6-dimethoxypyrimidin-2-yl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2nc(OC)cc(OC)n2)C1.
What is the InChIKey of 1-(4,6-dimethoxypyrimidin-2-yl)-4-ethynylpyrrolidin-2-one?
The InChIKey is ZMYLYBHRDJSBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-4-8-5-11(16)15(7-8)12-13-9(17-2)6-10(14-12)18-3/h1,6,8H,5,7H2,2-3H3.
What are the key properties of 1-(4,6-dimethoxypyrimidin-2-yl)-4-ethynylpyrrolidin-2-one?
1-(4,6-dimethoxypyrimidin-2-yl)-4-ethynylpyrrolidin-2-one has a molecular weight of 247.25 g/mol, XLogP of 0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxypyrimidin-2-yl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168500933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).