5-benzyl-4-chloro-2-methylsulfonyl-6-pyrrolidin-1-ylpyrimidine

C16H18ClN3O2S — CID 58922965

IUPAC5-benzyl-4-chloro-2-methylsulfonyl-6-pyrrolidin-1-ylpyrimidine
SMILESCS(=O)(=O)c1nc(Cl)c(Cc2ccccc2)c(N2CCCC2)n1
InChIInChI=1S/C16H18ClN3O2S/c1-23(21,22)16-18-14(17)13(11-12-7-3-2-4-8-12)15(19-16)20-9-5-6-10-20/h2-4,7-8H,5-6,9-11H2,1H3
InChIKeyHUBSCDAWMSUEIW-UHFFFAOYSA-N
MW351.86 g/mol
LogP2.72
Rot. Bonds4

About 5-benzyl-4-chloro-2-methylsulfonyl-6-pyrrolidin-1-ylpyrimidine

5-benzyl-4-chloro-2-methylsulfonyl-6-pyrrolidin-1-ylpyrimidine (PubChem CID 58922965) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is 5-benzyl-4-chloro-2-methylsulfonyl-6-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name5-benzyl-4-chloro-2-methylsulfonyl-6-pyrrolidin-1-ylpyrimidine
PubChem CID58922965
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name5-benzyl-4-chloro-2-methylsulfonyl-6-pyrrolidin-1-ylpyrimidine
SMILESCS(=O)(=O)c1nc(Cl)c(Cc2ccccc2)c(N2CCCC2)n1
InChIInChI=1S/C16H18ClN3O2S/c1-23(21,22)16-18-14(17)13(11-12-7-3-2-4-8-12)15(19-16)20-9-5-6-10-20/h2-4,7-8H,5-6,9-11H2,1H3
InChIKeyHUBSCDAWMSUEIW-UHFFFAOYSA-N
XLogP2.72
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-benzyl-4-chloro-2-methylsulfonyl-6-pyrrolidin-1-ylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-chloro-2-methylsulfonyl-6-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 5-benzyl-4-chloro-2-methylsulfonyl-6-pyrrolidin-1-ylpyrimidine (CID 58922965) is 5-benzyl-4-chloro-2-methylsulfonyl-6-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 5-benzyl-4-chloro-2-methylsulfonyl-6-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 5-benzyl-4-chloro-2-methylsulfonyl-6-pyrrolidin-1-ylpyrimidine is CS(=O)(=O)c1nc(Cl)c(Cc2ccccc2)c(N2CCCC2)n1.
What is the InChIKey of 5-benzyl-4-chloro-2-methylsulfonyl-6-pyrrolidin-1-ylpyrimidine?
The InChIKey is HUBSCDAWMSUEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c1-23(21,22)16-18-14(17)13(11-12-7-3-2-4-8-12)15(19-16)20-9-5-6-10-20/h2-4,7-8H,5-6,9-11H2,1H3.
What are the key properties of 5-benzyl-4-chloro-2-methylsulfonyl-6-pyrrolidin-1-ylpyrimidine?
5-benzyl-4-chloro-2-methylsulfonyl-6-pyrrolidin-1-ylpyrimidine has a molecular weight of 351.86 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-chloro-2-methylsulfonyl-6-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 58922965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).