1-(4-ethynylpyrimidin-2-yl)-4,4-dimethylpyrrolidin-2-one

C12H13N3O — CID 87400186

IUPAC1-(4-ethynylpyrimidin-2-yl)-4,4-dimethylpyrrolidin-2-one
SMILESC#Cc1ccnc(N2CC(C)(C)CC2=O)n1
InChIInChI=1S/C12H13N3O/c1-4-9-5-6-13-11(14-9)15-8-12(2,3)7-10(15)16/h1,5-6H,7-8H2,2-3H3
InChIKeyBHIJSPXBPMGWLP-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.22
Rot. Bonds1

About 1-(4-ethynylpyrimidin-2-yl)-4,4-dimethylpyrrolidin-2-one

1-(4-ethynylpyrimidin-2-yl)-4,4-dimethylpyrrolidin-2-one (PubChem CID 87400186) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 1-(4-ethynylpyrimidin-2-yl)-4,4-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-ethynylpyrimidin-2-yl)-4,4-dimethylpyrrolidin-2-one
PubChem CID87400186
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name1-(4-ethynylpyrimidin-2-yl)-4,4-dimethylpyrrolidin-2-one
SMILESC#Cc1ccnc(N2CC(C)(C)CC2=O)n1
InChIInChI=1S/C12H13N3O/c1-4-9-5-6-13-11(14-9)15-8-12(2,3)7-10(15)16/h1,5-6H,7-8H2,2-3H3
InChIKeyBHIJSPXBPMGWLP-UHFFFAOYSA-N
XLogP1.22
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.22
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-(4-ethynylpyrimidin-2-yl)-4,4-dimethylpyrrolidin-2-one?
The IUPAC name of 1-(4-ethynylpyrimidin-2-yl)-4,4-dimethylpyrrolidin-2-one (CID 87400186) is 1-(4-ethynylpyrimidin-2-yl)-4,4-dimethylpyrrolidin-2-one.
What is the SMILES notation for 1-(4-ethynylpyrimidin-2-yl)-4,4-dimethylpyrrolidin-2-one?
The canonical SMILES for 1-(4-ethynylpyrimidin-2-yl)-4,4-dimethylpyrrolidin-2-one is C#Cc1ccnc(N2CC(C)(C)CC2=O)n1.
What is the InChIKey of 1-(4-ethynylpyrimidin-2-yl)-4,4-dimethylpyrrolidin-2-one?
The InChIKey is BHIJSPXBPMGWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-4-9-5-6-13-11(14-9)15-8-12(2,3)7-10(15)16/h1,5-6H,7-8H2,2-3H3.
What are the key properties of 1-(4-ethynylpyrimidin-2-yl)-4,4-dimethylpyrrolidin-2-one?
1-(4-ethynylpyrimidin-2-yl)-4,4-dimethylpyrrolidin-2-one has a molecular weight of 215.26 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethynylpyrimidin-2-yl)-4,4-dimethylpyrrolidin-2-one is sourced from PubChem (CID 87400186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).