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

C13H12FN5O6S — CID 170337925

IUPAC5-[2-fluoro-6-hydroxy-4-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCOc1cc(=O)[nH]c(Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)n1
InChIInChI=1S/C13H12FN5O6S/c1-25-11-4-9(21)16-13(17-11)15-6-2-7(14)12(8(20)3-6)19-5-10(22)18-26(19,23)24/h2-4,20H,5H2,1H3,(H,18,22)(H2,15,16,17,21)
InChIKeyMEDVKJLFFGOOKV-UHFFFAOYSA-N
MW385.33 g/mol
LogP-0.45
Rot. Bonds4

About 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

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 (PubChem CID 170337925) has the molecular formula C13H12FN5O6S and a molecular weight of 385.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-4-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID170337925
Molecular FormulaC13H12FN5O6S
Molecular Weight385.33 g/mol
Exact Mass385.05
IUPAC Name5-[2-fluoro-6-hydroxy-4-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCOc1cc(=O)[nH]c(Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)n1
InChIInChI=1S/C13H12FN5O6S/c1-25-11-4-9(21)16-13(17-11)15-6-2-7(14)12(8(20)3-6)19-5-10(22)18-26(19,23)24/h2-4,20H,5H2,1H3,(H,18,22)(H2,15,16,17,21)
InChIKeyMEDVKJLFFGOOKV-UHFFFAOYSA-N
XLogP-0.45
TPSA153.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[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-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170407099
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
N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3,4-dimethoxybenzenesulfonamide
CID 166165203
1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-(3-methylbutyl)urea
CID 166165184
1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 166165234
5-[2-fluoro-6-hydroxy-4-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 177278685
5-[4-[[(4-ethyl-2-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171565036
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
5-[2-(dimethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171087929

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(=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-methoxy-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is MEDVKJLFFGOOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5O6S/c1-25-11-4-9(21)16-13(17-11)15-6-2-7(14)12(8(20)3-6)19-5-10(22)18-26(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-methoxy-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
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 has a molecular weight of 385.33 g/mol, XLogP of -0.45, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170337925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).