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'}

Analyze 1-(4-ethynylpyrimidin-2-yl)-4,4-dimethylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(4-Methyl-2-pyrimidinyl)-4-piperidyl](1-pyrrolidinyl)methanone
CID 53010000
1-Ethyl-4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-2-one
CID 45933467
1-{3-[4-(Trifluoromethyl)pyrimidin-2-yl]prop-2-yn-1-yl}pyrrolidin-2-one
CID 122242043
3-fluoro-N,N-dimethyl-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxamide
CID 126856926
4-(Fluoromethyl)-1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]pyrrolidin-2-one
CID 126899798
1-[2-[Methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one
CID 132474648
3-Fluoro-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxamide
CID 156008781
2-[3-(Pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 166602419
1-[4-(Trifluoromethyl)-2-pyrimidinyl]-2-pyrrolidinone
CID 166609013
4-Ethynyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-one
CID 168502680
4-Ethynyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one
CID 168503043
4-(Bromomethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one
CID 168506362

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).