5-butan-2-yl-4-chloro-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine

C10H12ClF3N2O2S — CID 86627616

IUPAC5-butan-2-yl-4-chloro-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
SMILESCCC(C)c1c(Cl)nc(S(C)(=O)=O)nc1C(F)(F)F
InChIInChI=1S/C10H12ClF3N2O2S/c1-4-5(2)6-7(10(12,13)14)15-9(16-8(6)11)19(3,17)18/h5H,4H2,1-3H3
InChIKeyZMMGFHZVZBUBDA-UHFFFAOYSA-N
MW316.73 g/mol
LogP3.07
Rot. Bonds3

About 5-butan-2-yl-4-chloro-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine

5-butan-2-yl-4-chloro-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine (PubChem CID 86627616) has the molecular formula C10H12ClF3N2O2S and a molecular weight of 316.73 g/mol. Its IUPAC name is 5-butan-2-yl-4-chloro-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-butan-2-yl-4-chloro-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
PubChem CID86627616
Molecular FormulaC10H12ClF3N2O2S
Molecular Weight316.73 g/mol
Exact Mass316.03
IUPAC Name5-butan-2-yl-4-chloro-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
SMILESCCC(C)c1c(Cl)nc(S(C)(=O)=O)nc1C(F)(F)F
InChIInChI=1S/C10H12ClF3N2O2S/c1-4-5(2)6-7(10(12,13)14)15-9(16-8(6)11)19(3,17)18/h5H,4H2,1-3H3
InChIKeyZMMGFHZVZBUBDA-UHFFFAOYSA-N
XLogP3.07
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.73
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-4-chloro-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-butan-2-yl-4-chloro-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine (CID 86627616) is 5-butan-2-yl-4-chloro-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-butan-2-yl-4-chloro-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-butan-2-yl-4-chloro-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine is CCC(C)c1c(Cl)nc(S(C)(=O)=O)nc1C(F)(F)F.
What is the InChIKey of 5-butan-2-yl-4-chloro-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine?
The InChIKey is ZMMGFHZVZBUBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF3N2O2S/c1-4-5(2)6-7(10(12,13)14)15-9(16-8(6)11)19(3,17)18/h5H,4H2,1-3H3.
What are the key properties of 5-butan-2-yl-4-chloro-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine?
5-butan-2-yl-4-chloro-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine has a molecular weight of 316.73 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-4-chloro-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 86627616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).