(5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl)methanesulfonyl chloride

C9H10ClN3O3S — CID 168674585

IUPAC(5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl)methanesulfonyl chloride
SMILESO=C1CC(CS(=O)(=O)Cl)CN1c1ccncn1
InChIInChI=1S/C9H10ClN3O3S/c10-17(15,16)5-7-3-9(14)13(4-7)8-1-2-11-6-12-8/h1-2,6-7H,3-5H2
InChIKeyCEMPXDPWDOUYJN-UHFFFAOYSA-N
MW275.72 g/mol
LogP0.40
Rot. Bonds3

About (5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl)methanesulfonyl chloride

(5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl)methanesulfonyl chloride (PubChem CID 168674585) has the molecular formula C9H10ClN3O3S and a molecular weight of 275.72 g/mol. Its IUPAC name is (5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl)methanesulfonyl chloride.

Molecular Properties

Compound Name(5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl)methanesulfonyl chloride
PubChem CID168674585
Molecular FormulaC9H10ClN3O3S
Molecular Weight275.72 g/mol
Exact Mass275.01
IUPAC Name(5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl)methanesulfonyl chloride
SMILESO=C1CC(CS(=O)(=O)Cl)CN1c1ccncn1
InChIInChI=1S/C9H10ClN3O3S/c10-17(15,16)5-7-3-9(14)13(4-7)8-1-2-11-6-12-8/h1-2,6-7H,3-5H2
InChIKeyCEMPXDPWDOUYJN-UHFFFAOYSA-N
XLogP0.40
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.72
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-Pyrimidinyl)-2-pyrrolidinone
CID 1476268
1-(2-Chloro-5-fluoropyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671818
[1-(5-Fluoro-2-methoxypyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673130
[1-(2-Chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674228
[5-Oxo-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonyl chloride
CID 168674351
[5-Oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanesulfonyl chloride
CID 168674566
[5-Oxo-1-(1-pyrimidin-2-ylpiperidin-3-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674912
[1-(5-Fluoro-2-methoxypyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675724
[1-(2-Methoxypyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675780
[1-(5-Cyano-2-methylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676055
[1-(2-Methylpyrimidin-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676056
[1-(4-Methylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676217

Frequently Asked Questions

What is the IUPAC name of (5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl)methanesulfonyl chloride?
The IUPAC name of (5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl)methanesulfonyl chloride (CID 168674585) is (5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl)methanesulfonyl chloride.
What is the SMILES notation for (5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl)methanesulfonyl chloride?
The canonical SMILES for (5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl)methanesulfonyl chloride is O=C1CC(CS(=O)(=O)Cl)CN1c1ccncn1.
What is the InChIKey of (5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl)methanesulfonyl chloride?
The InChIKey is CEMPXDPWDOUYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O3S/c10-17(15,16)5-7-3-9(14)13(4-7)8-1-2-11-6-12-8/h1-2,6-7H,3-5H2.
What are the key properties of (5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl)methanesulfonyl chloride?
(5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl)methanesulfonyl chloride has a molecular weight of 275.72 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl)methanesulfonyl chloride is sourced from PubChem (CID 168674585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).