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

C13H16FN5O4S — CID 170337952

IUPAC5-[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
SMILESCC1CCN=C(Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)N1
InChIInChI=1S/C13H16FN5O4S/c1-7-2-3-15-13(16-7)17-8-4-9(14)12(10(20)5-8)19-6-11(21)18-24(19,22)23/h4-5,7,20H,2-3,6H2,1H3,(H,18,21)(H2,15,16,17)
InChIKeyZQCMFHAFPWWDAP-UHFFFAOYSA-N
MW357.37 g/mol
LogP-0.14
Rot. Bonds2

About 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

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 (PubChem CID 170337952) has the molecular formula C13H16FN5O4S and a molecular weight of 357.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID170337952
Molecular FormulaC13H16FN5O4S
Molecular Weight357.37 g/mol
Exact Mass357.09
IUPAC Name5-[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
SMILESCC1CCN=C(Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)N1
InChIInChI=1S/C13H16FN5O4S/c1-7-2-3-15-13(16-7)17-8-4-9(14)12(10(20)5-8)19-6-11(21)18-24(19,22)23/h4-5,7,20H,2-3,6H2,1H3,(H,18,21)(H2,15,16,17)
InChIKeyZQCMFHAFPWWDAP-UHFFFAOYSA-N
XLogP-0.14
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 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
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-6-methyl-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170406846
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
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-[(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCN=C(Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)N1.
What is the InChIKey of 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?
The InChIKey is ZQCMFHAFPWWDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5O4S/c1-7-2-3-15-13(16-7)17-8-4-9(14)12(10(20)5-8)19-6-11(21)18-24(19,22)23/h4-5,7,20H,2-3,6H2,1H3,(H,18,21)(H2,15,16,17).
What are the key properties of 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?
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 has a molecular weight of 357.37 g/mol, XLogP of -0.14, 2 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-[(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 170337952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).