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

C12H13N3O2 — CID 168500585

IUPAC4-ethyl-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one
SMILESC#CC1CC(=O)N(c2nc(CC)cc(=O)[nH]2)C1
InChIInChI=1S/C12H13N3O2/c1-3-8-5-11(17)15(7-8)12-13-9(4-2)6-10(16)14-12/h1,6,8H,4-5,7H2,2H3,(H,13,14,16)
InChIKeyJKOGUDYMWOOYAC-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.32
Rot. Bonds2

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

4-ethyl-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one (PubChem CID 168500585) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-ethyl-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-ethyl-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one
PubChem CID168500585
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name4-ethyl-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one
SMILESC#CC1CC(=O)N(c2nc(CC)cc(=O)[nH]2)C1
InChIInChI=1S/C12H13N3O2/c1-3-8-5-11(17)15(7-8)12-13-9(4-2)6-10(16)14-12/h1,6,8H,4-5,7H2,2H3,(H,13,14,16)
InChIKeyJKOGUDYMWOOYAC-UHFFFAOYSA-N
XLogP0.32
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.32
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-ethyl-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-ethyl-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one (CID 168500585) is 4-ethyl-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-ethyl-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-ethyl-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one is C#CC1CC(=O)N(c2nc(CC)cc(=O)[nH]2)C1.
What is the InChIKey of 4-ethyl-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is JKOGUDYMWOOYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-3-8-5-11(17)15(7-8)12-13-9(4-2)6-10(16)14-12/h1,6,8H,4-5,7H2,2H3,(H,13,14,16).
What are the key properties of 4-ethyl-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one?
4-ethyl-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 231.25 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 168500585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).