6-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidine-2,4-dione

C10H9N3O3 — CID 168502991

IUPAC6-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidine-2,4-dione
SMILESC#CC1CC(=O)N(c2cc(=O)[nH]c(=O)[nH]2)C1
InChIInChI=1S/C10H9N3O3/c1-2-6-3-9(15)13(5-6)7-4-8(14)12-10(16)11-7/h1,4,6H,3,5H2,(H2,11,12,14,16)
InChIKeyCFEGZVDYTRYWAS-UHFFFAOYSA-N
MW219.20 g/mol
LogP-0.95
Rot. Bonds1

About 6-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidine-2,4-dione

6-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidine-2,4-dione (PubChem CID 168502991) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is 6-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidine-2,4-dione
PubChem CID168502991
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC Name6-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidine-2,4-dione
SMILESC#CC1CC(=O)N(c2cc(=O)[nH]c(=O)[nH]2)C1
InChIInChI=1S/C10H9N3O3/c1-2-6-3-9(15)13(5-6)7-4-8(14)12-10(16)11-7/h1,4,6H,3,5H2,(H2,11,12,14,16)
InChIKeyCFEGZVDYTRYWAS-UHFFFAOYSA-N
XLogP-0.95
TPSA86.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
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 6-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidine-2,4-dione (CID 168502991) is 6-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidine-2,4-dione is C#CC1CC(=O)N(c2cc(=O)[nH]c(=O)[nH]2)C1.
What is the InChIKey of 6-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidine-2,4-dione?
The InChIKey is CFEGZVDYTRYWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c1-2-6-3-9(15)13(5-6)7-4-8(14)12-10(16)11-7/h1,4,6H,3,5H2,(H2,11,12,14,16).
What are the key properties of 6-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidine-2,4-dione?
6-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidine-2,4-dione has a molecular weight of 219.20 g/mol, XLogP of -0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 168502991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).