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

C16H17ClFN5O5S — CID 170407229

IUPAC5-[4-[[4-chloro-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)Cc1c(Cl)nc(Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)[nH]c1=O
InChIInChI=1S/C16H17ClFN5O5S/c1-7(2)3-9-14(17)20-16(21-15(9)26)19-8-4-10(18)13(11(24)5-8)23-6-12(25)22-29(23,27)28/h4-5,7,24H,3,6H2,1-2H3,(H,22,25)(H2,19,20,21,26)
InChIKeyBGUTWFGASWVFIT-UHFFFAOYSA-N
MW445.86 g/mol
LogP1.39
Rot. Bonds5

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

5-[4-[[4-chloro-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 170407229) has the molecular formula C16H17ClFN5O5S and a molecular weight of 445.86 g/mol. Its IUPAC name is 5-[4-[[4-chloro-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[4-[[4-chloro-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID170407229
Molecular FormulaC16H17ClFN5O5S
Molecular Weight445.86 g/mol
Exact Mass445.06
IUPAC Name5-[4-[[4-chloro-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)Cc1c(Cl)nc(Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)[nH]c1=O
InChIInChI=1S/C16H17ClFN5O5S/c1-7(2)3-9-14(17)20-16(21-15(9)26)19-8-4-10(18)13(11(24)5-8)23-6-12(25)22-29(23,27)28/h4-5,7,24H,3,6H2,1-2H3,(H,22,25)(H2,19,20,21,26)
InChIKeyBGUTWFGASWVFIT-UHFFFAOYSA-N
XLogP1.39
TPSA144.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.86
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-[4-[[4-chloro-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]amino]-2-fluoro-6-hydroxyphenyl]-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-[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-[4-[[4-chloro-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[4-[[4-chloro-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 170407229) is 5-[4-[[4-chloro-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[4-[[4-chloro-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[4-[[4-chloro-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CC(C)Cc1c(Cl)nc(Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)[nH]c1=O.
What is the InChIKey of 5-[4-[[4-chloro-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is BGUTWFGASWVFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN5O5S/c1-7(2)3-9-14(17)20-16(21-15(9)26)19-8-4-10(18)13(11(24)5-8)23-6-12(25)22-29(23,27)28/h4-5,7,24H,3,6H2,1-2H3,(H,22,25)(H2,19,20,21,26).
What are the key properties of 5-[4-[[4-chloro-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[4-[[4-chloro-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 445.86 g/mol, XLogP of 1.39, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-chloro-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 170407229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).