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

C17H21FN6O5S — CID 170409704

IUPAC5-[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
SMILESCC(C)CCNc1cc(=O)[nH]c(Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)n1
InChIInChI=1S/C17H21FN6O5S/c1-9(2)3-4-19-13-7-14(26)22-17(21-13)20-10-5-11(18)16(12(25)6-10)24-8-15(27)23-30(24,28)29/h5-7,9,25H,3-4,8H2,1-2H3,(H,23,27)(H3,19,20,21,22,26)
InChIKeyXMMRYOLLKKPGDQ-UHFFFAOYSA-N
MW440.46 g/mol
LogP1.00
Rot. Bonds7

About 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

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 (PubChem CID 170409704) has the molecular formula C17H21FN6O5S and a molecular weight of 440.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID170409704
Molecular FormulaC17H21FN6O5S
Molecular Weight440.46 g/mol
Exact Mass440.13
IUPAC Name5-[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
SMILESCC(C)CCNc1cc(=O)[nH]c(Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)n1
InChIInChI=1S/C17H21FN6O5S/c1-9(2)3-4-19-13-7-14(26)22-17(21-13)20-10-5-11(18)16(12(25)6-10)24-8-15(27)23-30(24,28)29/h5-7,9,25H,3-4,8H2,1-2H3,(H,23,27)(H3,19,20,21,22,26)
InChIKeyXMMRYOLLKKPGDQ-UHFFFAOYSA-N
XLogP1.00
TPSA156.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 51.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 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 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
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
2-(3-hydroxyanilino)-4-[(3-methylbutylamino)methyl]-1H-pyrimidin-6-one
CID 177376295
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CCNc1cc(=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-(3-methylbutylamino)-6-oxo-1H-pyrimidin-2-yl]amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is XMMRYOLLKKPGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN6O5S/c1-9(2)3-4-19-13-7-14(26)22-17(21-13)20-10-5-11(18)16(12(25)6-10)24-8-15(27)23-30(24,28)29/h5-7,9,25H,3-4,8H2,1-2H3,(H,23,27)(H3,19,20,21,22,26).
What are the key properties of 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?
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 has a molecular weight of 440.46 g/mol, XLogP of 1.00, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170409704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).