4-chloro-6-fluoro-2-methylsulfanyl-5-(trifluoromethyl)pyrimidine

C6H3ClF4N2S — CID 14151821

IUPAC4-chloro-6-fluoro-2-methylsulfanyl-5-(trifluoromethyl)pyrimidine
SMILESCSc1nc(F)c(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C6H3ClF4N2S/c1-14-5-12-3(7)2(4(8)13-5)6(9,10)11/h1H3
InChIKeyBITBOUXSOKIYRP-UHFFFAOYSA-N
MW246.62 g/mol
LogP3.01
Rot. Bonds1

About 4-chloro-6-fluoro-2-methylsulfanyl-5-(trifluoromethyl)pyrimidine

4-chloro-6-fluoro-2-methylsulfanyl-5-(trifluoromethyl)pyrimidine (PubChem CID 14151821) has the molecular formula C6H3ClF4N2S and a molecular weight of 246.62 g/mol. Its IUPAC name is 4-chloro-6-fluoro-2-methylsulfanyl-5-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-6-fluoro-2-methylsulfanyl-5-(trifluoromethyl)pyrimidine
PubChem CID14151821
Molecular FormulaC6H3ClF4N2S
Molecular Weight246.62 g/mol
Exact Mass245.96
IUPAC Name4-chloro-6-fluoro-2-methylsulfanyl-5-(trifluoromethyl)pyrimidine
SMILESCSc1nc(F)c(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C6H3ClF4N2S/c1-14-5-12-3(7)2(4(8)13-5)6(9,10)11/h1H3
InChIKeyBITBOUXSOKIYRP-UHFFFAOYSA-N
XLogP3.01
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.62
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-fluoro-2-methylsulfanyl-5-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-chloro-6-fluoro-2-methylsulfanyl-5-(trifluoromethyl)pyrimidine (CID 14151821) is 4-chloro-6-fluoro-2-methylsulfanyl-5-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-chloro-6-fluoro-2-methylsulfanyl-5-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-chloro-6-fluoro-2-methylsulfanyl-5-(trifluoromethyl)pyrimidine is CSc1nc(F)c(C(F)(F)F)c(Cl)n1.
What is the InChIKey of 4-chloro-6-fluoro-2-methylsulfanyl-5-(trifluoromethyl)pyrimidine?
The InChIKey is BITBOUXSOKIYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClF4N2S/c1-14-5-12-3(7)2(4(8)13-5)6(9,10)11/h1H3.
What are the key properties of 4-chloro-6-fluoro-2-methylsulfanyl-5-(trifluoromethyl)pyrimidine?
4-chloro-6-fluoro-2-methylsulfanyl-5-(trifluoromethyl)pyrimidine has a molecular weight of 246.62 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-fluoro-2-methylsulfanyl-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 14151821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).