3-benzoyl-2-(1-fluoro-2-oxopropyl)sulfanyl-6-methylpyrimidin-4-one

C15H13FN2O3S — CID 10519723

IUPAC3-benzoyl-2-(1-fluoro-2-oxopropyl)sulfanyl-6-methylpyrimidin-4-one
SMILESCC(=O)C(F)Sc1nc(C)cc(=O)n1C(=O)c1ccccc1
InChIInChI=1S/C15H13FN2O3S/c1-9-8-12(20)18(14(21)11-6-4-3-5-7-11)15(17-9)22-13(16)10(2)19/h3-8,13H,1-2H3
InChIKeyUWIVKWLNZVHSRA-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.22
Rot. Bonds4

About 3-benzoyl-2-(1-fluoro-2-oxopropyl)sulfanyl-6-methylpyrimidin-4-one

3-benzoyl-2-(1-fluoro-2-oxopropyl)sulfanyl-6-methylpyrimidin-4-one (PubChem CID 10519723) has the molecular formula C15H13FN2O3S and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-benzoyl-2-(1-fluoro-2-oxopropyl)sulfanyl-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-benzoyl-2-(1-fluoro-2-oxopropyl)sulfanyl-6-methylpyrimidin-4-one
PubChem CID10519723
Molecular FormulaC15H13FN2O3S
Molecular Weight320.35 g/mol
Exact Mass320.06
IUPAC Name3-benzoyl-2-(1-fluoro-2-oxopropyl)sulfanyl-6-methylpyrimidin-4-one
SMILESCC(=O)C(F)Sc1nc(C)cc(=O)n1C(=O)c1ccccc1
InChIInChI=1S/C15H13FN2O3S/c1-9-8-12(20)18(14(21)11-6-4-3-5-7-11)15(17-9)22-13(16)10(2)19/h3-8,13H,1-2H3
InChIKeyUWIVKWLNZVHSRA-UHFFFAOYSA-N
XLogP2.22
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-2-(1-fluoro-2-oxopropyl)sulfanyl-6-methylpyrimidin-4-one?
The IUPAC name of 3-benzoyl-2-(1-fluoro-2-oxopropyl)sulfanyl-6-methylpyrimidin-4-one (CID 10519723) is 3-benzoyl-2-(1-fluoro-2-oxopropyl)sulfanyl-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-benzoyl-2-(1-fluoro-2-oxopropyl)sulfanyl-6-methylpyrimidin-4-one?
The canonical SMILES for 3-benzoyl-2-(1-fluoro-2-oxopropyl)sulfanyl-6-methylpyrimidin-4-one is CC(=O)C(F)Sc1nc(C)cc(=O)n1C(=O)c1ccccc1.
What is the InChIKey of 3-benzoyl-2-(1-fluoro-2-oxopropyl)sulfanyl-6-methylpyrimidin-4-one?
The InChIKey is UWIVKWLNZVHSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O3S/c1-9-8-12(20)18(14(21)11-6-4-3-5-7-11)15(17-9)22-13(16)10(2)19/h3-8,13H,1-2H3.
What are the key properties of 3-benzoyl-2-(1-fluoro-2-oxopropyl)sulfanyl-6-methylpyrimidin-4-one?
3-benzoyl-2-(1-fluoro-2-oxopropyl)sulfanyl-6-methylpyrimidin-4-one has a molecular weight of 320.35 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-2-(1-fluoro-2-oxopropyl)sulfanyl-6-methylpyrimidin-4-one is sourced from PubChem (CID 10519723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).