2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C11H12F3N3O2S — CID 135561646

IUPAC2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)N1CCCC1
InChIInChI=1S/C11H12F3N3O2S/c12-11(13,14)7-5-8(18)16-10(15-7)20-6-9(19)17-3-1-2-4-17/h5H,1-4,6H2,(H,15,16,18)
InChIKeyVOZGFJWJNAHGOO-UHFFFAOYSA-N
MW307.30 g/mol
LogP1.50
Rot. Bonds3

About 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135561646) has the molecular formula C11H12F3N3O2S and a molecular weight of 307.30 g/mol. Its IUPAC name is 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135561646
Molecular FormulaC11H12F3N3O2S
Molecular Weight307.30 g/mol
Exact Mass307.06
IUPAC Name2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)N1CCCC1
InChIInChI=1S/C11H12F3N3O2S/c12-11(13,14)7-5-8(18)16-10(15-7)20-6-9(19)17-3-1-2-4-17/h5H,1-4,6H2,(H,15,16,18)
InChIKeyVOZGFJWJNAHGOO-UHFFFAOYSA-N
XLogP1.50
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 51.50
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-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135561646) is 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)N1CCCC1.
What is the InChIKey of 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is VOZGFJWJNAHGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2S/c12-11(13,14)7-5-8(18)16-10(15-7)20-6-9(19)17-3-1-2-4-17/h5H,1-4,6H2,(H,15,16,18).
What are the key properties of 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 307.30 g/mol, XLogP of 1.50, 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-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135561646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).