4-methyl-2-methylsulfonyl-6-[4-(trifluoromethyl)phenyl]pyrimidine

C13H11F3N2O2S — CID 18356784

IUPAC4-methyl-2-methylsulfonyl-6-[4-(trifluoromethyl)phenyl]pyrimidine
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)nc(S(C)(=O)=O)n1
InChIInChI=1S/C13H11F3N2O2S/c1-8-7-11(18-12(17-8)21(2,19)20)9-3-5-10(6-4-9)13(14,15)16/h3-7H,1-2H3
InChIKeyDGQDLGMLGXEYOX-UHFFFAOYSA-N
MW316.30 g/mol
LogP2.87
Rot. Bonds2

About 4-methyl-2-methylsulfonyl-6-[4-(trifluoromethyl)phenyl]pyrimidine

4-methyl-2-methylsulfonyl-6-[4-(trifluoromethyl)phenyl]pyrimidine (PubChem CID 18356784) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is 4-methyl-2-methylsulfonyl-6-[4-(trifluoromethyl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-methyl-2-methylsulfonyl-6-[4-(trifluoromethyl)phenyl]pyrimidine
PubChem CID18356784
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name4-methyl-2-methylsulfonyl-6-[4-(trifluoromethyl)phenyl]pyrimidine
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)nc(S(C)(=O)=O)n1
InChIInChI=1S/C13H11F3N2O2S/c1-8-7-11(18-12(17-8)21(2,19)20)9-3-5-10(6-4-9)13(14,15)16/h3-7H,1-2H3
InChIKeyDGQDLGMLGXEYOX-UHFFFAOYSA-N
XLogP2.87
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-methylsulfonyl-6-[4-(trifluoromethyl)phenyl]pyrimidine?
The IUPAC name of 4-methyl-2-methylsulfonyl-6-[4-(trifluoromethyl)phenyl]pyrimidine (CID 18356784) is 4-methyl-2-methylsulfonyl-6-[4-(trifluoromethyl)phenyl]pyrimidine.
What is the SMILES notation for 4-methyl-2-methylsulfonyl-6-[4-(trifluoromethyl)phenyl]pyrimidine?
The canonical SMILES for 4-methyl-2-methylsulfonyl-6-[4-(trifluoromethyl)phenyl]pyrimidine is Cc1cc(-c2ccc(C(F)(F)F)cc2)nc(S(C)(=O)=O)n1.
What is the InChIKey of 4-methyl-2-methylsulfonyl-6-[4-(trifluoromethyl)phenyl]pyrimidine?
The InChIKey is DGQDLGMLGXEYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c1-8-7-11(18-12(17-8)21(2,19)20)9-3-5-10(6-4-9)13(14,15)16/h3-7H,1-2H3.
What are the key properties of 4-methyl-2-methylsulfonyl-6-[4-(trifluoromethyl)phenyl]pyrimidine?
4-methyl-2-methylsulfonyl-6-[4-(trifluoromethyl)phenyl]pyrimidine has a molecular weight of 316.30 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-methylsulfonyl-6-[4-(trifluoromethyl)phenyl]pyrimidine is sourced from PubChem (CID 18356784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).