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

C11H11N3O2S — CID 168500986

IUPAC4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESC#CC1CC(=O)N(c2cc(=O)[nH]c(SC)n2)C1
InChIInChI=1S/C11H11N3O2S/c1-3-7-4-10(16)14(6-7)8-5-9(15)13-11(12-8)17-2/h1,5,7H,4,6H2,2H3,(H,12,13,15)
InChIKeyYUBGYVGMKRVLSS-UHFFFAOYSA-N
MW249.29 g/mol
LogP0.48
Rot. Bonds2

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

4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 168500986) has the molecular formula C11H11N3O2S and a molecular weight of 249.29 g/mol. Its IUPAC name is 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID168500986
Molecular FormulaC11H11N3O2S
Molecular Weight249.29 g/mol
Exact Mass249.06
IUPAC Name4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESC#CC1CC(=O)N(c2cc(=O)[nH]c(SC)n2)C1
InChIInChI=1S/C11H11N3O2S/c1-3-7-4-10(16)14(6-7)8-5-9(15)13-11(12-8)17-2/h1,5,7H,4,6H2,2H3,(H,12,13,15)
InChIKeyYUBGYVGMKRVLSS-UHFFFAOYSA-N
XLogP0.48
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 50.48
H-Bond Donors ≤ 51
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 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylsulfanyl-1H-pyrimidin-6-one (CID 168500986) is 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylsulfanyl-1H-pyrimidin-6-one is C#CC1CC(=O)N(c2cc(=O)[nH]c(SC)n2)C1.
What is the InChIKey of 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is YUBGYVGMKRVLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-3-7-4-10(16)14(6-7)8-5-9(15)13-11(12-8)17-2/h1,5,7H,4,6H2,2H3,(H,12,13,15).
What are the key properties of 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylsulfanyl-1H-pyrimidin-6-one?
4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 249.29 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 168500986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).