4-chloro-6-(3-methylbutylsulfanyl)-2-(trifluoromethyl)pyrimidine

C10H12ClF3N2S — CID 107751274

IUPAC4-chloro-6-(3-methylbutylsulfanyl)-2-(trifluoromethyl)pyrimidine
SMILESCC(C)CCSc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C10H12ClF3N2S/c1-6(2)3-4-17-8-5-7(11)15-9(16-8)10(12,13)14/h5-6H,3-4H2,1-2H3
InChIKeyPKNXCRHVQPUFHD-UHFFFAOYSA-N
MW284.73 g/mol
LogP4.29
Rot. Bonds4

About 4-chloro-6-(3-methylbutylsulfanyl)-2-(trifluoromethyl)pyrimidine

4-chloro-6-(3-methylbutylsulfanyl)-2-(trifluoromethyl)pyrimidine (PubChem CID 107751274) has the molecular formula C10H12ClF3N2S and a molecular weight of 284.73 g/mol. Its IUPAC name is 4-chloro-6-(3-methylbutylsulfanyl)-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-6-(3-methylbutylsulfanyl)-2-(trifluoromethyl)pyrimidine
PubChem CID107751274
Molecular FormulaC10H12ClF3N2S
Molecular Weight284.73 g/mol
Exact Mass284.04
IUPAC Name4-chloro-6-(3-methylbutylsulfanyl)-2-(trifluoromethyl)pyrimidine
SMILESCC(C)CCSc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C10H12ClF3N2S/c1-6(2)3-4-17-8-5-7(11)15-9(16-8)10(12,13)14/h5-6H,3-4H2,1-2H3
InChIKeyPKNXCRHVQPUFHD-UHFFFAOYSA-N
XLogP4.29
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.73
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(3-methylbutylsulfanyl)-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-chloro-6-(3-methylbutylsulfanyl)-2-(trifluoromethyl)pyrimidine (CID 107751274) is 4-chloro-6-(3-methylbutylsulfanyl)-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-chloro-6-(3-methylbutylsulfanyl)-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-chloro-6-(3-methylbutylsulfanyl)-2-(trifluoromethyl)pyrimidine is CC(C)CCSc1cc(Cl)nc(C(F)(F)F)n1.
What is the InChIKey of 4-chloro-6-(3-methylbutylsulfanyl)-2-(trifluoromethyl)pyrimidine?
The InChIKey is PKNXCRHVQPUFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF3N2S/c1-6(2)3-4-17-8-5-7(11)15-9(16-8)10(12,13)14/h5-6H,3-4H2,1-2H3.
What are the key properties of 4-chloro-6-(3-methylbutylsulfanyl)-2-(trifluoromethyl)pyrimidine?
4-chloro-6-(3-methylbutylsulfanyl)-2-(trifluoromethyl)pyrimidine has a molecular weight of 284.73 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(3-methylbutylsulfanyl)-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 107751274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).