2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

C13H17N3O3S — CID 135690273

IUPAC2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N2CCCC2=O)n1
InChIInChI=1S/C13H17N3O3S/c1-2-4-9-7-10(17)15-13(14-9)20-8-12(19)16-6-3-5-11(16)18/h7H,2-6,8H2,1H3,(H,14,15,17)
InChIKeyIFDVUXPEKPXUQP-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.96
Rot. Bonds5

About 2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 135690273) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID135690273
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N2CCCC2=O)n1
InChIInChI=1S/C13H17N3O3S/c1-2-4-9-7-10(17)15-13(14-9)20-8-12(19)16-6-3-5-11(16)18/h7H,2-6,8H2,1H3,(H,14,15,17)
InChIKeyIFDVUXPEKPXUQP-UHFFFAOYSA-N
XLogP0.96
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (CID 135690273) is 2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCC(=O)N2CCCC2=O)n1.
What is the InChIKey of 2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is IFDVUXPEKPXUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-2-4-9-7-10(17)15-13(14-9)20-8-12(19)16-6-3-5-11(16)18/h7H,2-6,8H2,1H3,(H,14,15,17).
What are the key properties of 2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 295.36 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135690273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).