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

C10H9N3O2 — CID 168502746

IUPAC4-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one
SMILESC#CC1CC(=O)N(c2cc(=O)[nH]cn2)C1
InChIInChI=1S/C10H9N3O2/c1-2-7-3-10(15)13(5-7)8-4-9(14)12-6-11-8/h1,4,6-7H,3,5H2,(H,11,12,14)
InChIKeyASIMEUVKXUICIN-UHFFFAOYSA-N
MW203.20 g/mol
LogP-0.24
Rot. Bonds1

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

4-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one (PubChem CID 168502746) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one
PubChem CID168502746
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Name4-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one
SMILESC#CC1CC(=O)N(c2cc(=O)[nH]cn2)C1
InChIInChI=1S/C10H9N3O2/c1-2-7-3-10(15)13(5-7)8-4-9(14)12-6-11-8/h1,4,6-7H,3,5H2,(H,11,12,14)
InChIKeyASIMEUVKXUICIN-UHFFFAOYSA-N
XLogP-0.24
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-Oxopyrrolidin-3-yl)methyl]pyrimidin-4-one
CID 130927734
6-Chloro-3-[(5-oxopyrrolidin-3-yl)methyl]pyrimidin-4-one
CID 131172147
1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 136794233
4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methyl-1H-pyrimidin-6-one
CID 168500384
4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 168500986
2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methyl-1H-pyrimidin-6-one
CID 168501325
2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 168501500
2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 168501501
5-amino-4-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 168502605
4-amino-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 168502744
2-amino-4-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 168502745
4-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 168502988

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one (CID 168502746) is 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one is C#CC1CC(=O)N(c2cc(=O)[nH]cn2)C1.
What is the InChIKey of 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is ASIMEUVKXUICIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c1-2-7-3-10(15)13(5-7)8-4-9(14)12-6-11-8/h1,4,6-7H,3,5H2,(H,11,12,14).
What are the key properties of 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one?
4-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 203.20 g/mol, XLogP of -0.24, 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)-1H-pyrimidin-6-one is sourced from PubChem (CID 168502746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).