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

C17H20FN5O5S — CID 170406876

IUPAC5-[2-fluoro-6-hydroxy-4-[[5-(3-methylbutyl)-6-oxo-1H-pyrimidin-2-yl]amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CCc1cnc(Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)[nH]c1=O
InChIInChI=1S/C17H20FN5O5S/c1-9(2)3-4-10-7-19-17(21-16(10)26)20-11-5-12(18)15(13(24)6-11)23-8-14(25)22-29(23,27)28/h5-7,9,24H,3-4,8H2,1-2H3,(H,22,25)(H2,19,20,21,26)
InChIKeyAAXMXLOKDPYMFK-UHFFFAOYSA-N
MW425.44 g/mol
LogP1.13
Rot. Bonds6

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

5-[2-fluoro-6-hydroxy-4-[[5-(3-methylbutyl)-6-oxo-1H-pyrimidin-2-yl]amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 170406876) has the molecular formula C17H20FN5O5S and a molecular weight of 425.44 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-4-[[5-(3-methylbutyl)-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-(3-methylbutyl)-6-oxo-1H-pyrimidin-2-yl]amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID170406876
Molecular FormulaC17H20FN5O5S
Molecular Weight425.44 g/mol
Exact Mass425.12
IUPAC Name5-[2-fluoro-6-hydroxy-4-[[5-(3-methylbutyl)-6-oxo-1H-pyrimidin-2-yl]amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CCc1cnc(Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)[nH]c1=O
InChIInChI=1S/C17H20FN5O5S/c1-9(2)3-4-10-7-19-17(21-16(10)26)20-11-5-12(18)15(13(24)6-11)23-8-14(25)22-29(23,27)28/h5-7,9,24H,3-4,8H2,1-2H3,(H,22,25)(H2,19,20,21,26)
InChIKeyAAXMXLOKDPYMFK-UHFFFAOYSA-N
XLogP1.13
TPSA144.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-[2-fluoro-6-hydroxy-4-[[5-(3-methylbutyl)-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-[[4-(3-methylbutylamino)-6-oxo-1H-pyrimidin-2-yl]amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170409704
5-[2-fluoro-6-hydroxy-4-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170337925
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-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170407099
5-[4-[[4-(dimethylamino)-6-oxo-1H-pyrimidin-2-yl]amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170406973
5-[4-[(4-aminopyrimidin-2-yl)amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170405995
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
4-fluoro-N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]benzenesulfonamide
CID 166165270
5-[2-fluoro-6-hydroxy-4-[[1-(3-methylbutyl)pyrrolidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169241976
5-[2-fluoro-6-hydroxy-3-[1-methyl-5-(3-methylbutyl)pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168901073
5-[4-[[(6-cyclopropyl-3-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171755518
5-[2-fluoro-4-[2-(3-fluoroazetidin-1-yl)ethyl]-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169242074

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-4-[[5-(3-methylbutyl)-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-(3-methylbutyl)-6-oxo-1H-pyrimidin-2-yl]amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 170406876) is 5-[2-fluoro-6-hydroxy-4-[[5-(3-methylbutyl)-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-(3-methylbutyl)-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-(3-methylbutyl)-6-oxo-1H-pyrimidin-2-yl]amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CC(C)CCc1cnc(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-(3-methylbutyl)-6-oxo-1H-pyrimidin-2-yl]amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is AAXMXLOKDPYMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O5S/c1-9(2)3-4-10-7-19-17(21-16(10)26)20-11-5-12(18)15(13(24)6-11)23-8-14(25)22-29(23,27)28/h5-7,9,24H,3-4,8H2,1-2H3,(H,22,25)(H2,19,20,21,26).
What are the key properties of 5-[2-fluoro-6-hydroxy-4-[[5-(3-methylbutyl)-6-oxo-1H-pyrimidin-2-yl]amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-4-[[5-(3-methylbutyl)-6-oxo-1H-pyrimidin-2-yl]amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 425.44 g/mol, XLogP of 1.13, 6 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-(3-methylbutyl)-6-oxo-1H-pyrimidin-2-yl]amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 170406876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).