4-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1H-pyrimidin-6-one

C9H11N3O2S — CID 168709050

IUPAC4-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N2CC(S)CC2=O)n1
InChIInChI=1S/C9H11N3O2S/c1-5-2-7(13)11-9(10-5)12-4-6(15)3-8(12)14/h2,6,15H,3-4H2,1H3,(H,10,11,13)
InChIKeyCCIHRFUGIHTJPQ-UHFFFAOYSA-N
MW225.27 g/mol
LogP0.11
Rot. Bonds1

About 4-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1H-pyrimidin-6-one

4-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1H-pyrimidin-6-one (PubChem CID 168709050) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is 4-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1H-pyrimidin-6-one
PubChem CID168709050
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Name4-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N2CC(S)CC2=O)n1
InChIInChI=1S/C9H11N3O2S/c1-5-2-7(13)11-9(10-5)12-4-6(15)3-8(12)14/h2,6,15H,3-4H2,1H3,(H,10,11,13)
InChIKeyCCIHRFUGIHTJPQ-UHFFFAOYSA-N
XLogP0.11
TPSA66.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1H-pyrimidin-6-one (CID 168709050) is 4-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(N2CC(S)CC2=O)n1.
What is the InChIKey of 4-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is CCIHRFUGIHTJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c1-5-2-7(13)11-9(10-5)12-4-6(15)3-8(12)14/h2,6,15H,3-4H2,1H3,(H,10,11,13).
What are the key properties of 4-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1H-pyrimidin-6-one?
4-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 225.27 g/mol, XLogP of 0.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 168709050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).