1-(2,4-dioxo-1H-pyrimidin-6-yl)-5-oxopyrrolidine-3-sulfonyl fluoride

C8H8FN3O5S — CID 168716225

IUPAC1-(2,4-dioxo-1H-pyrimidin-6-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C8H8FN3O5S/c9-18(16,17)4-1-7(14)12(3-4)5-2-6(13)11-8(15)10-5/h2,4H,1,3H2,(H2,10,11,13,15)
InChIKeyDDCWHKQISQVFNR-UHFFFAOYSA-N
MW277.23 g/mol
LogP-1.53
Rot. Bonds2

About 1-(2,4-dioxo-1H-pyrimidin-6-yl)-5-oxopyrrolidine-3-sulfonyl fluoride

1-(2,4-dioxo-1H-pyrimidin-6-yl)-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168716225) has the molecular formula C8H8FN3O5S and a molecular weight of 277.23 g/mol. Its IUPAC name is 1-(2,4-dioxo-1H-pyrimidin-6-yl)-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-(2,4-dioxo-1H-pyrimidin-6-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168716225
Molecular FormulaC8H8FN3O5S
Molecular Weight277.23 g/mol
Exact Mass277.02
IUPAC Name1-(2,4-dioxo-1H-pyrimidin-6-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C8H8FN3O5S/c9-18(16,17)4-1-7(14)12(3-4)5-2-6(13)11-8(15)10-5/h2,4H,1,3H2,(H2,10,11,13,15)
InChIKeyDDCWHKQISQVFNR-UHFFFAOYSA-N
XLogP-1.53
TPSA120.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 5-1.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrimidine-2,4-dione
CID 168689959
6-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidine-2,4-dione
CID 168661390
1-(2,6-dibromo-4-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715899
1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715950
1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715421
1-(4-amino-3,5-dichlorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715550
1-(3-chloro-5-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715941
5-oxo-1-(2,4,5-trichlorophenyl)pyrrolidine-3-sulfonyl fluoride
CID 168715174
1-(3-bromo-4-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715381
5-oxo-1-(4-phenylphenyl)pyrrolidine-3-sulfonyl fluoride
CID 168715472
5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-3-sulfonyl fluoride
CID 168715991
1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714211

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dioxo-1H-pyrimidin-6-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-(2,4-dioxo-1H-pyrimidin-6-yl)-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168716225) is 1-(2,4-dioxo-1H-pyrimidin-6-yl)-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-(2,4-dioxo-1H-pyrimidin-6-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-(2,4-dioxo-1H-pyrimidin-6-yl)-5-oxopyrrolidine-3-sulfonyl fluoride is O=C1CC(S(=O)(=O)F)CN1c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 1-(2,4-dioxo-1H-pyrimidin-6-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is DDCWHKQISQVFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FN3O5S/c9-18(16,17)4-1-7(14)12(3-4)5-2-6(13)11-8(15)10-5/h2,4H,1,3H2,(H2,10,11,13,15).
What are the key properties of 1-(2,4-dioxo-1H-pyrimidin-6-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
1-(2,4-dioxo-1H-pyrimidin-6-yl)-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 277.23 g/mol, XLogP of -1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dioxo-1H-pyrimidin-6-yl)-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168716225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).