1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonyl fluoride

C6H7FN2O4S — CID 122236176

IUPAC1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonyl fluoride
SMILESCn1cc(S(=O)(=O)F)c(=O)n(C)c1=O
InChIInChI=1S/C6H7FN2O4S/c1-8-3-4(14(7,12)13)5(10)9(2)6(8)11/h3H,1-2H3
InChIKeyYERNVZKYZASINV-UHFFFAOYSA-N
MW222.20 g/mol
LogP-1.26
Rot. Bonds1

About 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonyl fluoride

1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonyl fluoride (PubChem CID 122236176) has the molecular formula C6H7FN2O4S and a molecular weight of 222.20 g/mol. Its IUPAC name is 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonyl fluoride.

Molecular Properties

Compound Name1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonyl fluoride
PubChem CID122236176
Molecular FormulaC6H7FN2O4S
Molecular Weight222.20 g/mol
Exact Mass222.01
IUPAC Name1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonyl fluoride
SMILESCn1cc(S(=O)(=O)F)c(=O)n(C)c1=O
InChIInChI=1S/C6H7FN2O4S/c1-8-3-4(14(7,12)13)5(10)9(2)6(8)11/h3H,1-2H3
InChIKeyYERNVZKYZASINV-UHFFFAOYSA-N
XLogP-1.26
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 5-1.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-methoxy-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 60700424
N-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 7475140
5-(3-aminoazetidin-1-yl)sulfonyl-1,3-dimethylpyrimidine-2,4-dione
CID 63765075
N-(2-methoxypropyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 102697533
N-(2-amino-2-methylpropyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide;hydrochloride
CID 119988336
(4-bromophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
CID 7475358
N-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 7196326
N-(4-bromophenyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 7475132
N-(3-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 7196374
2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-methylamino]propanoic acid
CID 62627859
N-(azetidin-3-yl)-N,1,3-trimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 66187107
(2,6-dichlorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
CID 7475265

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonyl fluoride?
The IUPAC name of 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonyl fluoride (CID 122236176) is 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonyl fluoride.
What is the SMILES notation for 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonyl fluoride?
The canonical SMILES for 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonyl fluoride is Cn1cc(S(=O)(=O)F)c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonyl fluoride?
The InChIKey is YERNVZKYZASINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7FN2O4S/c1-8-3-4(14(7,12)13)5(10)9(2)6(8)11/h3H,1-2H3.
What are the key properties of 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonyl fluoride?
1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonyl fluoride has a molecular weight of 222.20 g/mol, XLogP of -1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonyl fluoride is sourced from PubChem (CID 122236176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).