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

C16H18FN5O5S — CID 170406848

IUPAC5-[2-fluoro-6-hydroxy-4-[[5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)Cc1cnc(Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)[nH]c1=O
InChIInChI=1S/C16H18FN5O5S/c1-8(2)3-9-6-18-16(20-15(9)25)19-10-4-11(17)14(12(23)5-10)22-7-13(24)21-28(22,26)27/h4-6,8,23H,3,7H2,1-2H3,(H,21,24)(H2,18,19,20,25)
InChIKeyXALYIBBGFOUGHV-UHFFFAOYSA-N
MW411.42 g/mol
LogP0.74
Rot. Bonds5

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

5-[2-fluoro-6-hydroxy-4-[[5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 170406848) has the molecular formula C16H18FN5O5S and a molecular weight of 411.42 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-4-[[5-(2-methylpropyl)-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-[[5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID170406848
Molecular FormulaC16H18FN5O5S
Molecular Weight411.42 g/mol
Exact Mass411.10
IUPAC Name5-[2-fluoro-6-hydroxy-4-[[5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)Cc1cnc(Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)[nH]c1=O
InChIInChI=1S/C16H18FN5O5S/c1-8(2)3-9-6-18-16(20-15(9)25)19-10-4-11(17)14(12(23)5-10)22-7-13(24)21-28(22,26)27/h4-6,8,23H,3,7H2,1-2H3,(H,21,24)(H2,18,19,20,25)
InChIKeyXALYIBBGFOUGHV-UHFFFAOYSA-N
XLogP0.74
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 ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-[2-fluoro-6-hydroxy-4-[[5-(2-methylpropyl)-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

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
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-hydroxyquinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170337924
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-6-methyl-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170406846
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
5-[4-[(4-Chloro-6-hydroxy-5-isobutyl-pyrimidin-2-yl)amino]-2-fluoro-6-hydroxy-phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170407229

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-4-[[5-(2-methylpropyl)-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-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 170406848) is 5-[2-fluoro-6-hydroxy-4-[[5-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CC(C)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-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is XALYIBBGFOUGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O5S/c1-8(2)3-9-6-18-16(20-15(9)25)19-10-4-11(17)14(12(23)5-10)22-7-13(24)21-28(22,26)27/h4-6,8,23H,3,7H2,1-2H3,(H,21,24)(H2,18,19,20,25).
What are the key properties of 5-[2-fluoro-6-hydroxy-4-[[5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-4-[[5-(2-methylpropyl)-6-oxo-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 0.74, 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-[[5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 170406848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).