4,6-dimethoxy-2-methylsulfonyl-5-(trifluoromethyl)pyrimidine

C8H9F3N2O4S — CID 171779339

IUPAC4,6-dimethoxy-2-methylsulfonyl-5-(trifluoromethyl)pyrimidine
SMILESCOc1nc(S(C)(=O)=O)nc(OC)c1C(F)(F)F
InChIInChI=1S/C8H9F3N2O4S/c1-16-5-4(8(9,10)11)6(17-2)13-7(12-5)18(3,14)15/h1-3H3
InChIKeyBIIXBKHRPGQCCJ-UHFFFAOYSA-N
MW286.23 g/mol
LogP0.92
Rot. Bonds3

About 4,6-dimethoxy-2-methylsulfonyl-5-(trifluoromethyl)pyrimidine

4,6-dimethoxy-2-methylsulfonyl-5-(trifluoromethyl)pyrimidine (PubChem CID 171779339) has the molecular formula C8H9F3N2O4S and a molecular weight of 286.23 g/mol. Its IUPAC name is 4,6-dimethoxy-2-methylsulfonyl-5-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4,6-dimethoxy-2-methylsulfonyl-5-(trifluoromethyl)pyrimidine
PubChem CID171779339
Molecular FormulaC8H9F3N2O4S
Molecular Weight286.23 g/mol
Exact Mass286.02
IUPAC Name4,6-dimethoxy-2-methylsulfonyl-5-(trifluoromethyl)pyrimidine
SMILESCOc1nc(S(C)(=O)=O)nc(OC)c1C(F)(F)F
InChIInChI=1S/C8H9F3N2O4S/c1-16-5-4(8(9,10)11)6(17-2)13-7(12-5)18(3,14)15/h1-3H3
InChIKeyBIIXBKHRPGQCCJ-UHFFFAOYSA-N
XLogP0.92
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethoxy-2-methylsulfonyl-5-(trifluoromethyl)pyrimidine?
The IUPAC name of 4,6-dimethoxy-2-methylsulfonyl-5-(trifluoromethyl)pyrimidine (CID 171779339) is 4,6-dimethoxy-2-methylsulfonyl-5-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4,6-dimethoxy-2-methylsulfonyl-5-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4,6-dimethoxy-2-methylsulfonyl-5-(trifluoromethyl)pyrimidine is COc1nc(S(C)(=O)=O)nc(OC)c1C(F)(F)F.
What is the InChIKey of 4,6-dimethoxy-2-methylsulfonyl-5-(trifluoromethyl)pyrimidine?
The InChIKey is BIIXBKHRPGQCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O4S/c1-16-5-4(8(9,10)11)6(17-2)13-7(12-5)18(3,14)15/h1-3H3.
What are the key properties of 4,6-dimethoxy-2-methylsulfonyl-5-(trifluoromethyl)pyrimidine?
4,6-dimethoxy-2-methylsulfonyl-5-(trifluoromethyl)pyrimidine has a molecular weight of 286.23 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethoxy-2-methylsulfonyl-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 171779339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).