5-fluoro-2-(2-fluoro-3-methylsulfanylanilino)-1H-pyrimidin-6-one

C11H9F2N3OS — CID 166669599

IUPAC5-fluoro-2-(2-fluoro-3-methylsulfanylanilino)-1H-pyrimidin-6-one
SMILESCSc1cccc(Nc2ncc(F)c(=O)[nH]2)c1F
InChIInChI=1S/C11H9F2N3OS/c1-18-8-4-2-3-7(9(8)13)15-11-14-5-6(12)10(17)16-11/h2-5H,1H3,(H2,14,15,16,17)
InChIKeyYLIKMWMKKITDHW-UHFFFAOYSA-N
MW269.28 g/mol
LogP2.51
Rot. Bonds3

About 5-fluoro-2-(2-fluoro-3-methylsulfanylanilino)-1H-pyrimidin-6-one

5-fluoro-2-(2-fluoro-3-methylsulfanylanilino)-1H-pyrimidin-6-one (PubChem CID 166669599) has the molecular formula C11H9F2N3OS and a molecular weight of 269.28 g/mol. Its IUPAC name is 5-fluoro-2-(2-fluoro-3-methylsulfanylanilino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-fluoro-2-(2-fluoro-3-methylsulfanylanilino)-1H-pyrimidin-6-one
PubChem CID166669599
Molecular FormulaC11H9F2N3OS
Molecular Weight269.28 g/mol
Exact Mass269.04
IUPAC Name5-fluoro-2-(2-fluoro-3-methylsulfanylanilino)-1H-pyrimidin-6-one
SMILESCSc1cccc(Nc2ncc(F)c(=O)[nH]2)c1F
InChIInChI=1S/C11H9F2N3OS/c1-18-8-4-2-3-7(9(8)13)15-11-14-5-6(12)10(17)16-11/h2-5H,1H3,(H2,14,15,16,17)
InChIKeyYLIKMWMKKITDHW-UHFFFAOYSA-N
XLogP2.51
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2-fluoro-3-methylsulfanylanilino)-1H-pyrimidin-6-one?
The IUPAC name of 5-fluoro-2-(2-fluoro-3-methylsulfanylanilino)-1H-pyrimidin-6-one (CID 166669599) is 5-fluoro-2-(2-fluoro-3-methylsulfanylanilino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-fluoro-2-(2-fluoro-3-methylsulfanylanilino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-fluoro-2-(2-fluoro-3-methylsulfanylanilino)-1H-pyrimidin-6-one is CSc1cccc(Nc2ncc(F)c(=O)[nH]2)c1F.
What is the InChIKey of 5-fluoro-2-(2-fluoro-3-methylsulfanylanilino)-1H-pyrimidin-6-one?
The InChIKey is YLIKMWMKKITDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3OS/c1-18-8-4-2-3-7(9(8)13)15-11-14-5-6(12)10(17)16-11/h2-5H,1H3,(H2,14,15,16,17).
What are the key properties of 5-fluoro-2-(2-fluoro-3-methylsulfanylanilino)-1H-pyrimidin-6-one?
5-fluoro-2-(2-fluoro-3-methylsulfanylanilino)-1H-pyrimidin-6-one has a molecular weight of 269.28 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2-fluoro-3-methylsulfanylanilino)-1H-pyrimidin-6-one is sourced from PubChem (CID 166669599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).