4-chloro-2-methylsulfonyl-6-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidine

C10H11ClF3N3O2S — CID 76806867

IUPAC4-chloro-2-methylsulfonyl-6-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidine
SMILESCS(=O)(=O)c1nc(Cl)cc(N2CCCC2C(F)(F)F)n1
InChIInChI=1S/C10H11ClF3N3O2S/c1-20(18,19)9-15-7(11)5-8(16-9)17-4-2-3-6(17)10(12,13)14/h5-6H,2-4H2,1H3
InChIKeyMXOSEVMNKYLYIK-UHFFFAOYSA-N
MW329.73 g/mol
LogP2.06
Rot. Bonds2

About 4-chloro-2-methylsulfonyl-6-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidine

4-chloro-2-methylsulfonyl-6-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidine (PubChem CID 76806867) has the molecular formula C10H11ClF3N3O2S and a molecular weight of 329.73 g/mol. Its IUPAC name is 4-chloro-2-methylsulfonyl-6-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-methylsulfonyl-6-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidine
PubChem CID76806867
Molecular FormulaC10H11ClF3N3O2S
Molecular Weight329.73 g/mol
Exact Mass329.02
IUPAC Name4-chloro-2-methylsulfonyl-6-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidine
SMILESCS(=O)(=O)c1nc(Cl)cc(N2CCCC2C(F)(F)F)n1
InChIInChI=1S/C10H11ClF3N3O2S/c1-20(18,19)9-15-7(11)5-8(16-9)17-4-2-3-6(17)10(12,13)14/h5-6H,2-4H2,1H3
InChIKeyMXOSEVMNKYLYIK-UHFFFAOYSA-N
XLogP2.06
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.73
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylsulfonyl-6-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidine?
The IUPAC name of 4-chloro-2-methylsulfonyl-6-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidine (CID 76806867) is 4-chloro-2-methylsulfonyl-6-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidine.
What is the SMILES notation for 4-chloro-2-methylsulfonyl-6-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidine?
The canonical SMILES for 4-chloro-2-methylsulfonyl-6-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidine is CS(=O)(=O)c1nc(Cl)cc(N2CCCC2C(F)(F)F)n1.
What is the InChIKey of 4-chloro-2-methylsulfonyl-6-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidine?
The InChIKey is MXOSEVMNKYLYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF3N3O2S/c1-20(18,19)9-15-7(11)5-8(16-9)17-4-2-3-6(17)10(12,13)14/h5-6H,2-4H2,1H3.
What are the key properties of 4-chloro-2-methylsulfonyl-6-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidine?
4-chloro-2-methylsulfonyl-6-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidine has a molecular weight of 329.73 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylsulfonyl-6-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidine is sourced from PubChem (CID 76806867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).