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

C16H18FN5O5S — CID 170337927

IUPAC5-[2-fluoro-6-hydroxy-4-[(4-methyl-6-oxo-5-propyl-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCCCc1c(C)nc(Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)[nH]c1=O
InChIInChI=1S/C16H18FN5O5S/c1-3-4-10-8(2)18-16(20-15(10)25)19-9-5-11(17)14(12(23)6-9)22-7-13(24)21-28(22,26)27/h5-6,23H,3-4,7H2,1-2H3,(H,21,24)(H2,18,19,20,25)
InChIKeyJYDLYKPPBAFQRI-UHFFFAOYSA-N
MW411.42 g/mol
LogP0.80
Rot. Bonds5

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

5-[2-fluoro-6-hydroxy-4-[(4-methyl-6-oxo-5-propyl-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 170337927) has the molecular formula C16H18FN5O5S and a molecular weight of 411.42 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-4-[(4-methyl-6-oxo-5-propyl-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-4-[(4-methyl-6-oxo-5-propyl-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID170337927
Molecular FormulaC16H18FN5O5S
Molecular Weight411.42 g/mol
Exact Mass411.10
IUPAC Name5-[2-fluoro-6-hydroxy-4-[(4-methyl-6-oxo-5-propyl-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCCCc1c(C)nc(Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)[nH]c1=O
InChIInChI=1S/C16H18FN5O5S/c1-3-4-10-8(2)18-16(20-15(10)25)19-9-5-11(17)14(12(23)6-9)22-7-13(24)21-28(22,26)27/h5-6,23H,3-4,7H2,1-2H3,(H,21,24)(H2,18,19,20,25)
InChIKeyJYDLYKPPBAFQRI-UHFFFAOYSA-N
XLogP0.80
TPSA144.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-4-[(4-methyl-6-oxo-5-propyl-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-[(4-methyl-6-oxo-5-propyl-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 170337927) is 5-[2-fluoro-6-hydroxy-4-[(4-methyl-6-oxo-5-propyl-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-[(4-methyl-6-oxo-5-propyl-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-[(4-methyl-6-oxo-5-propyl-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CCCc1c(C)nc(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-[(4-methyl-6-oxo-5-propyl-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is JYDLYKPPBAFQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O5S/c1-3-4-10-8(2)18-16(20-15(10)25)19-9-5-11(17)14(12(23)6-9)22-7-13(24)21-28(22,26)27/h5-6,23H,3-4,7H2,1-2H3,(H,21,24)(H2,18,19,20,25).
What are the key properties of 5-[2-fluoro-6-hydroxy-4-[(4-methyl-6-oxo-5-propyl-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-4-[(4-methyl-6-oxo-5-propyl-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 411.42 g/mol, XLogP of 0.80, 5 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-[(4-methyl-6-oxo-5-propyl-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 170337927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).