2-[(6-fluoro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one

C9H6FN3OS — CID 61229956

IUPAC2-[(6-fluoro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(Sc2cccc(F)n2)[nH]1
InChIInChI=1S/C9H6FN3OS/c10-6-2-1-3-8(12-6)15-9-11-5-4-7(14)13-9/h1-5H,(H,11,13,14)
InChIKeyXLHULTMFMLWMGL-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.46
Rot. Bonds2

About 2-[(6-fluoro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one

2-[(6-fluoro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one (PubChem CID 61229956) has the molecular formula C9H6FN3OS and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-[(6-fluoro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(6-fluoro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one
PubChem CID61229956
Molecular FormulaC9H6FN3OS
Molecular Weight223.23 g/mol
Exact Mass223.02
IUPAC Name2-[(6-fluoro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(Sc2cccc(F)n2)[nH]1
InChIInChI=1S/C9H6FN3OS/c10-6-2-1-3-8(12-6)15-9-11-5-4-7(14)13-9/h1-5H,(H,11,13,14)
InChIKeyXLHULTMFMLWMGL-UHFFFAOYSA-N
XLogP1.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluoro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(6-fluoro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one (CID 61229956) is 2-[(6-fluoro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(6-fluoro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(6-fluoro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one is O=c1ccnc(Sc2cccc(F)n2)[nH]1.
What is the InChIKey of 2-[(6-fluoro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one?
The InChIKey is XLHULTMFMLWMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN3OS/c10-6-2-1-3-8(12-6)15-9-11-5-4-7(14)13-9/h1-5H,(H,11,13,14).
What are the key properties of 2-[(6-fluoro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one?
2-[(6-fluoro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one has a molecular weight of 223.23 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluoro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 61229956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).