5-[2-fluoro-6-hydroxy-4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C13H12FN5O5S — CID 170407165

About 5-[2-fluoro-6-hydroxy-4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-fluoro-6-hydroxy-4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 170407165) has the molecular formula C13H12FN5O5S and a molecular weight of 369.33 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

• Compound Name: 5-[2-fluoro-6-hydroxy-4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
• PubChem CID: 170407165
• Molecular Formula: C13H12FN5O5S
• Molecular Weight: 369.33 g/mol
• Exact Mass: 369.05
• IUPAC Name: 5-[2-fluoro-6-hydroxy-4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
• SMILES: Cc1cnc(Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)[nH]c1=O
• InChI: InChI=1S/C13H12FN5O5S/c1-6-4-15-13(17-12(6)22)16-7-2-8(14)11(9(20)3-7)19-5-10(21)18-25(19,23)24/h2-4,20H,5H2,1H3,(H,18,21)(H2,15,16,17,22)
• InChIKey: LRQKDZGMTDOQQM-UHFFFAOYSA-N
• XLogP: -0.15
• TPSA: 144.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.33
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The IUPAC name of 5-[2-fluoro-6-hydroxy-4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 170407165) is 5-[2-fluoro-6-hydroxy-4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

What is the SMILES notation for 5-[2-fluoro-6-hydroxy-4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The canonical SMILES for 5-[2-fluoro-6-hydroxy-4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is Cc1cnc(Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)[nH]c1=O.

What is the InChIKey of 5-[2-fluoro-6-hydroxy-4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The InChIKey is LRQKDZGMTDOQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5O5S/c1-6-4-15-13(17-12(6)22)16-7-2-8(14)11(9(20)3-7)19-5-10(21)18-25(19,23)24/h2-4,20H,5H2,1H3,(H,18,21)(H2,15,16,17,22).

What are the key properties of 5-[2-fluoro-6-hydroxy-4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

5-[2-fluoro-6-hydroxy-4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 369.33 g/mol, XLogP of -0.15, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-fluoro-6-hydroxy-4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 170407165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).