2-[(2-fluorophenyl)methylsulfanyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrimidin-6-one

C17H18FN3O2S — CID 135952754

IUPAC2-[(2-fluorophenyl)methylsulfanyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrimidin-6-one
SMILESO=C(Cc1cc(=O)[nH]c(SCc2ccccc2F)n1)N1CCCC1
InChIInChI=1S/C17H18FN3O2S/c18-14-6-2-1-5-12(14)11-24-17-19-13(9-15(22)20-17)10-16(23)21-7-3-4-8-21/h1-2,5-6,9H,3-4,7-8,10-11H2,(H,19,20,22)
InChIKeyLYVXARQOQYZJCM-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.37
Rot. Bonds5

About 2-[(2-fluorophenyl)methylsulfanyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrimidin-6-one

2-[(2-fluorophenyl)methylsulfanyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrimidin-6-one (PubChem CID 135952754) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylsulfanyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrimidin-6-one
PubChem CID135952754
Molecular FormulaC17H18FN3O2S
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Name2-[(2-fluorophenyl)methylsulfanyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrimidin-6-one
SMILESO=C(Cc1cc(=O)[nH]c(SCc2ccccc2F)n1)N1CCCC1
InChIInChI=1S/C17H18FN3O2S/c18-14-6-2-1-5-12(14)11-24-17-19-13(9-15(22)20-17)10-16(23)21-7-3-4-8-21/h1-2,5-6,9H,3-4,7-8,10-11H2,(H,19,20,22)
InChIKeyLYVXARQOQYZJCM-UHFFFAOYSA-N
XLogP2.37
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrimidin-6-one (CID 135952754) is 2-[(2-fluorophenyl)methylsulfanyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2-fluorophenyl)methylsulfanyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrimidin-6-one is O=C(Cc1cc(=O)[nH]c(SCc2ccccc2F)n1)N1CCCC1.
What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrimidin-6-one?
The InChIKey is LYVXARQOQYZJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c18-14-6-2-1-5-12(14)11-24-17-19-13(9-15(22)20-17)10-16(23)21-7-3-4-8-21/h1-2,5-6,9H,3-4,7-8,10-11H2,(H,19,20,22).
What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrimidin-6-one?
2-[(2-fluorophenyl)methylsulfanyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrimidin-6-one has a molecular weight of 347.42 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylsulfanyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135952754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).