1-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidin-2-one

C13H17N3O2S — CID 2481380

IUPAC1-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidin-2-one
SMILESCc1nc(SCC(=O)N2CCCC2=O)nc(C)c1C
InChIInChI=1S/C13H17N3O2S/c1-8-9(2)14-13(15-10(8)3)19-7-12(18)16-6-4-5-11(16)17/h4-7H2,1-3H3
InChIKeyYQURCMYECTWGSD-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.64
Rot. Bonds3

About 1-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidin-2-one

1-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidin-2-one (PubChem CID 2481380) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 1-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidin-2-one
PubChem CID2481380
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name1-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidin-2-one
SMILESCc1nc(SCC(=O)N2CCCC2=O)nc(C)c1C
InChIInChI=1S/C13H17N3O2S/c1-8-9(2)14-13(15-10(8)3)19-7-12(18)16-6-4-5-11(16)17/h4-7H2,1-3H3
InChIKeyYQURCMYECTWGSD-UHFFFAOYSA-N
XLogP1.64
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidin-2-one (CID 2481380) is 1-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidin-2-one is Cc1nc(SCC(=O)N2CCCC2=O)nc(C)c1C.
What is the InChIKey of 1-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidin-2-one?
The InChIKey is YQURCMYECTWGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-8-9(2)14-13(15-10(8)3)19-7-12(18)16-6-4-5-11(16)17/h4-7H2,1-3H3.
What are the key properties of 1-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidin-2-one?
1-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidin-2-one has a molecular weight of 279.37 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidin-2-one is sourced from PubChem (CID 2481380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).