4-ethynyl-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one

C12H10N4O2 — CID 168501455

IUPAC4-ethynyl-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ncnc3onc(C)c23)C1
InChIInChI=1S/C12H10N4O2/c1-3-8-4-9(17)16(5-8)11-10-7(2)15-18-12(10)14-6-13-11/h1,6,8H,4-5H2,2H3
InChIKeyKETQIISGKHJYGV-UHFFFAOYSA-N
MW242.24 g/mol
LogP0.91
Rot. Bonds1

About 4-ethynyl-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one

4-ethynyl-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one (PubChem CID 168501455) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 4-ethynyl-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one
PubChem CID168501455
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Name4-ethynyl-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ncnc3onc(C)c23)C1
InChIInChI=1S/C12H10N4O2/c1-3-8-4-9(17)16(5-8)11-10-7(2)15-18-12(10)14-6-13-11/h1,6,8H,4-5H2,2H3
InChIKeyKETQIISGKHJYGV-UHFFFAOYSA-N
XLogP0.91
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-ethynyl-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-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

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one (CID 168501455) is 4-ethynyl-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one is C#CC1CC(=O)N(c2ncnc3onc(C)c23)C1.
What is the InChIKey of 4-ethynyl-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one?
The InChIKey is KETQIISGKHJYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2/c1-3-8-4-9(17)16(5-8)11-10-7(2)15-18-12(10)14-6-13-11/h1,6,8H,4-5H2,2H3.
What are the key properties of 4-ethynyl-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one?
4-ethynyl-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one has a molecular weight of 242.24 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 168501455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).