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

C11H11N3O2 — CID 168500384

IUPAC4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methyl-1H-pyrimidin-6-one
SMILESC#CC1CC(=O)N(c2cc(=O)[nH]c(C)n2)C1
InChIInChI=1S/C11H11N3O2/c1-3-8-4-11(16)14(6-8)9-5-10(15)13-7(2)12-9/h1,5,8H,4,6H2,2H3,(H,12,13,15)
InChIKeyNOUVOMBUOFIVBN-UHFFFAOYSA-N
MW217.23 g/mol
LogP0.06
Rot. Bonds1

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

4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methyl-1H-pyrimidin-6-one (PubChem CID 168500384) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methyl-1H-pyrimidin-6-one
PubChem CID168500384
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methyl-1H-pyrimidin-6-one
SMILESC#CC1CC(=O)N(c2cc(=O)[nH]c(C)n2)C1
InChIInChI=1S/C11H11N3O2/c1-3-8-4-11(16)14(6-8)9-5-10(15)13-7(2)12-9/h1,5,8H,4,6H2,2H3,(H,12,13,15)
InChIKeyNOUVOMBUOFIVBN-UHFFFAOYSA-N
XLogP0.06
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 50.06
H-Bond Donors ≤ 51
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 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methyl-1H-pyrimidin-6-one (CID 168500384) is 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methyl-1H-pyrimidin-6-one is C#CC1CC(=O)N(c2cc(=O)[nH]c(C)n2)C1.
What is the InChIKey of 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methyl-1H-pyrimidin-6-one?
The InChIKey is NOUVOMBUOFIVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-3-8-4-11(16)14(6-8)9-5-10(15)13-7(2)12-9/h1,5,8H,4,6H2,2H3,(H,12,13,15).
What are the key properties of 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methyl-1H-pyrimidin-6-one?
4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methyl-1H-pyrimidin-6-one has a molecular weight of 217.23 g/mol, XLogP of 0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 168500384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).