[1-(5-acetyl-4-methylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

C12H14ClN3O4S — CID 168672741

IUPAC[1-(5-acetyl-4-methylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESCC(=O)c1cnc(N2CC(CS(=O)(=O)Cl)CC2=O)nc1C
InChIInChI=1S/C12H14ClN3O4S/c1-7-10(8(2)17)4-14-12(15-7)16-5-9(3-11(16)18)6-21(13,19)20/h4,9H,3,5-6H2,1-2H3
InChIKeyPQMMZFMEDDWSAM-UHFFFAOYSA-N
MW331.78 g/mol
LogP0.91
Rot. Bonds4

About [1-(5-acetyl-4-methylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

[1-(5-acetyl-4-methylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (PubChem CID 168672741) has the molecular formula C12H14ClN3O4S and a molecular weight of 331.78 g/mol. Its IUPAC name is [1-(5-acetyl-4-methylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[1-(5-acetyl-4-methylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
PubChem CID168672741
Molecular FormulaC12H14ClN3O4S
Molecular Weight331.78 g/mol
Exact Mass331.04
IUPAC Name[1-(5-acetyl-4-methylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESCC(=O)c1cnc(N2CC(CS(=O)(=O)Cl)CC2=O)nc1C
InChIInChI=1S/C12H14ClN3O4S/c1-7-10(8(2)17)4-14-12(15-7)16-5-9(3-11(16)18)6-21(13,19)20/h4,9H,3,5-6H2,1-2H3
InChIKeyPQMMZFMEDDWSAM-UHFFFAOYSA-N
XLogP0.91
TPSA97.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-acetyl-4-methylpyrimidin-2-yl)-4-hydroxypyrrolidin-2-one
CID 168701935
(5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl)methanesulfonyl chloride
CID 168674576
[1-(6-methylpyrazin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673528
[1-(5-methylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681706
[1-(5-chloropyrazin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674239
[1-[4-(4-bromophenyl)pyrimidin-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674558
[1-(6-methylpyridazin-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673487
1-(5-bromo-4-methylpyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711777
[1-(2-chloro-5-methoxypyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673127
ethyl 2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate
CID 168680845
[1-(3-methyl-5-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673476
[1-(5-bromo-4-chloropyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677345

Frequently Asked Questions

What is the IUPAC name of [1-(5-acetyl-4-methylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The IUPAC name of [1-(5-acetyl-4-methylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (CID 168672741) is [1-(5-acetyl-4-methylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.
What is the SMILES notation for [1-(5-acetyl-4-methylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The canonical SMILES for [1-(5-acetyl-4-methylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is CC(=O)c1cnc(N2CC(CS(=O)(=O)Cl)CC2=O)nc1C.
What is the InChIKey of [1-(5-acetyl-4-methylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The InChIKey is PQMMZFMEDDWSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4S/c1-7-10(8(2)17)4-14-12(15-7)16-5-9(3-11(16)18)6-21(13,19)20/h4,9H,3,5-6H2,1-2H3.
What are the key properties of [1-(5-acetyl-4-methylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
[1-(5-acetyl-4-methylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride has a molecular weight of 331.78 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-acetyl-4-methylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is sourced from PubChem (CID 168672741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).