2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one

C10H13N3O2S — CID 860097

IUPAC2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one
SMILESO=C(CSc1nccc(=O)[nH]1)N1CCCC1
InChIInChI=1S/C10H13N3O2S/c14-8-3-4-11-10(12-8)16-7-9(15)13-5-1-2-6-13/h3-4H,1-2,5-7H2,(H,11,12,14)
InChIKeyQTVQBKRDUBAVGQ-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.48
Rot. Bonds3

About 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one

2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 860097) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID860097
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one
SMILESO=C(CSc1nccc(=O)[nH]1)N1CCCC1
InChIInChI=1S/C10H13N3O2S/c14-8-3-4-11-10(12-8)16-7-9(15)13-5-1-2-6-13/h3-4H,1-2,5-7H2,(H,11,12,14)
InChIKeyQTVQBKRDUBAVGQ-UHFFFAOYSA-N
XLogP0.48
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one (CID 860097) is 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one is O=C(CSc1nccc(=O)[nH]1)N1CCCC1.
What is the InChIKey of 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is QTVQBKRDUBAVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c14-8-3-4-11-10(12-8)16-7-9(15)13-5-1-2-6-13/h3-4H,1-2,5-7H2,(H,11,12,14).
What are the key properties of 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one?
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 239.30 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 860097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).