[1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C10H12FN3O4S2 — CID 168675816

IUPAC[1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCSc1nc(N2CC(CS(=O)(=O)F)CC2=O)cc(=O)[nH]1
InChIInChI=1S/C10H12FN3O4S2/c1-19-10-12-7(3-8(15)13-10)14-4-6(2-9(14)16)5-20(11,17)18/h3,6H,2,4-5H2,1H3,(H,12,13,15)
InChIKeyHWVLLYKXRHWFLD-UHFFFAOYSA-N
MW321.36 g/mol
LogP0.14
Rot. Bonds4

About [1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168675816) has the molecular formula C10H12FN3O4S2 and a molecular weight of 321.36 g/mol. Its IUPAC name is [1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168675816
Molecular FormulaC10H12FN3O4S2
Molecular Weight321.36 g/mol
Exact Mass321.03
IUPAC Name[1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCSc1nc(N2CC(CS(=O)(=O)F)CC2=O)cc(=O)[nH]1
InChIInChI=1S/C10H12FN3O4S2/c1-19-10-12-7(3-8(15)13-10)14-4-6(2-9(14)16)5-20(11,17)18/h3,6H,2,4-5H2,1H3,(H,12,13,15)
InChIKeyHWVLLYKXRHWFLD-UHFFFAOYSA-N
XLogP0.14
TPSA100.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 168500986
methyl 1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate
CID 168693573
[1-(6-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676206
2-chloro-6-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylic acid
CID 168677514
4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 168507027
[1-(4-methoxy-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675758
[5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676795
[1-(2,3-dimethylquinoxalin-6-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675834
[1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676311
[1-(6-bromo-4-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681589
[1-(3-cyclopropyl-1-methylpyrazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676299
[1-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677009

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168675816) is [1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is CSc1nc(N2CC(CS(=O)(=O)F)CC2=O)cc(=O)[nH]1.
What is the InChIKey of [1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is HWVLLYKXRHWFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O4S2/c1-19-10-12-7(3-8(15)13-10)14-4-6(2-9(14)16)5-20(11,17)18/h3,6H,2,4-5H2,1H3,(H,12,13,15).
What are the key properties of [1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 321.36 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168675816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).