1-(5-bromo-4-methylpyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride

C9H9BrClN3O3S — CID 168711777

IUPAC1-(5-bromo-4-methylpyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
SMILESCc1nc(N2CC(S(=O)(=O)Cl)CC2=O)ncc1Br
InChIInChI=1S/C9H9BrClN3O3S/c1-5-7(10)3-12-9(13-5)14-4-6(2-8(14)15)18(11,16)17/h3,6H,2,4H2,1H3
InChIKeyNZXFORHOTTTYTG-UHFFFAOYSA-N
MW354.61 g/mol
LogP1.22
Rot. Bonds2

About 1-(5-bromo-4-methylpyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride

1-(5-bromo-4-methylpyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride (PubChem CID 168711777) has the molecular formula C9H9BrClN3O3S and a molecular weight of 354.61 g/mol. Its IUPAC name is 1-(5-bromo-4-methylpyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride.

Molecular Properties

Compound Name1-(5-bromo-4-methylpyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
PubChem CID168711777
Molecular FormulaC9H9BrClN3O3S
Molecular Weight354.61 g/mol
Exact Mass352.92
IUPAC Name1-(5-bromo-4-methylpyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
SMILESCc1nc(N2CC(S(=O)(=O)Cl)CC2=O)ncc1Br
InChIInChI=1S/C9H9BrClN3O3S/c1-5-7(10)3-12-9(13-5)14-4-6(2-8(14)15)18(11,16)17/h3,6H,2,4H2,1H3
InChIKeyNZXFORHOTTTYTG-UHFFFAOYSA-N
XLogP1.22
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.61
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-bromo-6-methyl-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711783
5-oxo-1-pyrimidin-2-ylpyrrolidine-3-sulfonyl chloride
CID 168712980
1-(5-bromo-4,6-dichloropyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712655
1-(5-bromo-3-methyl-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711824
1-(4,6-dichloropyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712929
1-(2-bromo-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711701
5-bromo-4-methyl-2-(3-methylsulfonylpyrrolidin-1-yl)pyrimidine
CID 90001474
1-(2,5-dichloropyrimidin-4-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712631
1-(5-bromo-2-chloro-6-methyl-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714445
[1-(5-acetyl-4-methylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672741
[1-(5-bromo-4-chloropyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677345
1-(3-bromo-5-nitro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712669

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methylpyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride?
The IUPAC name of 1-(5-bromo-4-methylpyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride (CID 168711777) is 1-(5-bromo-4-methylpyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride.
What is the SMILES notation for 1-(5-bromo-4-methylpyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride?
The canonical SMILES for 1-(5-bromo-4-methylpyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride is Cc1nc(N2CC(S(=O)(=O)Cl)CC2=O)ncc1Br.
What is the InChIKey of 1-(5-bromo-4-methylpyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride?
The InChIKey is NZXFORHOTTTYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClN3O3S/c1-5-7(10)3-12-9(13-5)14-4-6(2-8(14)15)18(11,16)17/h3,6H,2,4H2,1H3.
What are the key properties of 1-(5-bromo-4-methylpyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride?
1-(5-bromo-4-methylpyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride has a molecular weight of 354.61 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methylpyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride is sourced from PubChem (CID 168711777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).