5-fluoro-2-methyl-4-sulfanyl-1H-pyrimidin-6-one

C5H5FN2OS — CID 53420059

IUPAC5-fluoro-2-methyl-4-sulfanyl-1H-pyrimidin-6-one
SMILESCc1nc(S)c(F)c(=O)[nH]1
InChIInChI=1S/C5H5FN2OS/c1-2-7-4(9)3(6)5(10)8-2/h1H3,(H2,7,8,9,10)
InChIKeyXLTROANSOZCTDY-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.51
Rot. Bonds

About 5-fluoro-2-methyl-4-sulfanyl-1H-pyrimidin-6-one

5-fluoro-2-methyl-4-sulfanyl-1H-pyrimidin-6-one (PubChem CID 53420059) has the molecular formula C5H5FN2OS and a molecular weight of 160.17 g/mol. Its IUPAC name is 5-fluoro-2-methyl-4-sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-fluoro-2-methyl-4-sulfanyl-1H-pyrimidin-6-one
PubChem CID53420059
Molecular FormulaC5H5FN2OS
Molecular Weight160.17 g/mol
Exact Mass160.01
IUPAC Name5-fluoro-2-methyl-4-sulfanyl-1H-pyrimidin-6-one
SMILESCc1nc(S)c(F)c(=O)[nH]1
InChIInChI=1S/C5H5FN2OS/c1-2-7-4(9)3(6)5(10)8-2/h1H3,(H2,7,8,9,10)
InChIKeyXLTROANSOZCTDY-UHFFFAOYSA-N
XLogP0.51
TPSA45.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-4-sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-fluoro-2-methyl-4-sulfanyl-1H-pyrimidin-6-one (CID 53420059) is 5-fluoro-2-methyl-4-sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-fluoro-2-methyl-4-sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-fluoro-2-methyl-4-sulfanyl-1H-pyrimidin-6-one is Cc1nc(S)c(F)c(=O)[nH]1.
What is the InChIKey of 5-fluoro-2-methyl-4-sulfanyl-1H-pyrimidin-6-one?
The InChIKey is XLTROANSOZCTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5FN2OS/c1-2-7-4(9)3(6)5(10)8-2/h1H3,(H2,7,8,9,10).
What are the key properties of 5-fluoro-2-methyl-4-sulfanyl-1H-pyrimidin-6-one?
5-fluoro-2-methyl-4-sulfanyl-1H-pyrimidin-6-one has a molecular weight of 160.17 g/mol, XLogP of 0.51, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-4-sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 53420059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).