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

C14H15FN6O5S — CID 170406973

IUPAC5-[4-[[4-(dimethylamino)-6-oxo-1H-pyrimidin-2-yl]amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCN(C)c1cc(=O)[nH]c(Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)n1
InChIInChI=1S/C14H15FN6O5S/c1-20(2)10-5-11(23)18-14(17-10)16-7-3-8(15)13(9(22)4-7)21-6-12(24)19-27(21,25)26/h3-5,22H,6H2,1-2H3,(H,19,24)(H2,16,17,18,23)
InChIKeyXBDDOPBONYHVIG-UHFFFAOYSA-N
MW398.38 g/mol
LogP-0.39
Rot. Bonds4

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

5-[4-[[4-(dimethylamino)-6-oxo-1H-pyrimidin-2-yl]amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 170406973) has the molecular formula C14H15FN6O5S and a molecular weight of 398.38 g/mol. Its IUPAC name is 5-[4-[[4-(dimethylamino)-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-(dimethylamino)-6-oxo-1H-pyrimidin-2-yl]amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID170406973
Molecular FormulaC14H15FN6O5S
Molecular Weight398.38 g/mol
Exact Mass398.08
IUPAC Name5-[4-[[4-(dimethylamino)-6-oxo-1H-pyrimidin-2-yl]amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCN(C)c1cc(=O)[nH]c(Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)n1
InChIInChI=1S/C14H15FN6O5S/c1-20(2)10-5-11(23)18-14(17-10)16-7-3-8(15)13(9(22)4-7)21-6-12(24)19-27(21,25)26/h3-5,22H,6H2,1-2H3,(H,19,24)(H2,16,17,18,23)
InChIKeyXBDDOPBONYHVIG-UHFFFAOYSA-N
XLogP-0.39
TPSA147.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-(dimethylamino)-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-(dimethylamino)-6-oxo-1H-pyrimidin-2-yl]amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 170406973) is 5-[4-[[4-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-6-oxo-1H-pyrimidin-2-yl]amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CN(C)c1cc(=O)[nH]c(Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)n1.
What is the InChIKey of 5-[4-[[4-(dimethylamino)-6-oxo-1H-pyrimidin-2-yl]amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is XBDDOPBONYHVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN6O5S/c1-20(2)10-5-11(23)18-14(17-10)16-7-3-8(15)13(9(22)4-7)21-6-12(24)19-27(21,25)26/h3-5,22H,6H2,1-2H3,(H,19,24)(H2,16,17,18,23).
What are the key properties of 5-[4-[[4-(dimethylamino)-6-oxo-1H-pyrimidin-2-yl]amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[4-[[4-(dimethylamino)-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 398.38 g/mol, XLogP of -0.39, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-(dimethylamino)-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 170406973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).