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

C13H12FN5O5S — CID 170406846

IUPAC5-[2-fluoro-6-hydroxy-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1cc(=O)[nH]c(Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)n1
InChIInChI=1S/C13H12FN5O5S/c1-6-2-10(21)17-13(15-6)16-7-3-8(14)12(9(20)4-7)19-5-11(22)18-25(19,23)24/h2-4,20H,5H2,1H3,(H,18,22)(H2,15,16,17,21)
InChIKeyLYSNTKMDEWBCIH-UHFFFAOYSA-N
MW369.33 g/mol
LogP-0.15
Rot. Bonds3

About 5-[2-fluoro-6-hydroxy-4-[(4-methyl-6-oxo-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-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 170406846) has the molecular formula C13H12FN5O5S and a molecular weight of 369.33 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-4-[(4-methyl-6-oxo-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-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID170406846
Molecular FormulaC13H12FN5O5S
Molecular Weight369.33 g/mol
Exact Mass369.05
IUPAC Name5-[2-fluoro-6-hydroxy-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1cc(=O)[nH]c(Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)n1
InChIInChI=1S/C13H12FN5O5S/c1-6-2-10(21)17-13(15-6)16-7-3-8(14)12(9(20)4-7)19-5-11(22)18-25(19,23)24/h2-4,20H,5H2,1H3,(H,18,22)(H2,15,16,17,21)
InChIKeyLYSNTKMDEWBCIH-UHFFFAOYSA-N
XLogP-0.15
TPSA144.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-Cyclohexyl-3-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]urea
CID 166165208
5-[2-Fluoro-6-hydroxy-4-[(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170337952
2-(3-hydroxyanilino)-4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1H-pyrimidin-6-one
CID 177376299
1-[3-Fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-(3-methylbutyl)urea
CID 166165184
5-[2-Fluoro-6-hydroxy-4-[(4-hydroxy-5,6,7,8-tetrahydroquinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170337922
5-[2-Fluoro-6-hydroxy-4-[(4-hydroxy-6-methoxy-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170337925
5-[2-Fluoro-6-hydroxy-4-[(4-hydroxy-6-methyl-5-propyl-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170337927
5-[2-Fluoro-6-hydroxy-4-[(4-hydroxypyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170337928
5-[2-Fluoro-6-hydroxy-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170337946
5-[2-Fluoro-6-hydroxy-4-[(4-hydroxy-5-isobutyl-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170406848
5-[4-[(4,6-Dihydroxy-5-isobutyl-pyrimidin-2-yl)amino]-2-fluoro-6-hydroxy-phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170406869
5-[2-Fluoro-6-hydroxy-4-[(4-hydroxy-5-methyl-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170407165

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-4-[(4-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-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 170406846) is 5-[2-fluoro-6-hydroxy-4-[(4-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-[(4-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-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is Cc1cc(=O)[nH]c(Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)n1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is LYSNTKMDEWBCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5O5S/c1-6-2-10(21)17-13(15-6)16-7-3-8(14)12(9(20)4-7)19-5-11(22)18-25(19,23)24/h2-4,20H,5H2,1H3,(H,18,22)(H2,15,16,17,21).
What are the key properties of 5-[2-fluoro-6-hydroxy-4-[(4-methyl-6-oxo-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-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-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 170406846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).