2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-hydroxy-1H-pyrimidin-6-one

C10H9N3O3 — CID 168502989

IUPAC2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-hydroxy-1H-pyrimidin-6-one
SMILESC#CC1CC(=O)N(c2nc(O)cc(=O)[nH]2)C1
InChIInChI=1S/C10H9N3O3/c1-2-6-3-9(16)13(5-6)10-11-7(14)4-8(15)12-10/h1,4,6H,3,5H2,(H2,11,12,14,15)
InChIKeySAWVMTDXNDMKSE-UHFFFAOYSA-N
MW219.20 g/mol
LogP-0.54
Rot. Bonds1

About 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-hydroxy-1H-pyrimidin-6-one

2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 168502989) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-hydroxy-1H-pyrimidin-6-one
PubChem CID168502989
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC Name2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-hydroxy-1H-pyrimidin-6-one
SMILESC#CC1CC(=O)N(c2nc(O)cc(=O)[nH]2)C1
InChIInChI=1S/C10H9N3O3/c1-2-6-3-9(16)13(5-6)10-11-7(14)4-8(15)12-10/h1,4,6H,3,5H2,(H2,11,12,14,15)
InChIKeySAWVMTDXNDMKSE-UHFFFAOYSA-N
XLogP-0.54
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-hydroxy-1H-pyrimidin-6-one (CID 168502989) is 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-hydroxy-1H-pyrimidin-6-one is C#CC1CC(=O)N(c2nc(O)cc(=O)[nH]2)C1.
What is the InChIKey of 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is SAWVMTDXNDMKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c1-2-6-3-9(16)13(5-6)10-11-7(14)4-8(15)12-10/h1,4,6H,3,5H2,(H2,11,12,14,15).
What are the key properties of 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-hydroxy-1H-pyrimidin-6-one?
2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 219.20 g/mol, XLogP of -0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 168502989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).