4-chloro-2-methylsulfanyl-6-(2,2,2-trifluoroethoxy)pyrimidine

C7H6ClF3N2OS — CID 80544475

IUPAC4-chloro-2-methylsulfanyl-6-(2,2,2-trifluoroethoxy)pyrimidine
SMILESCSc1nc(Cl)cc(OCC(F)(F)F)n1
InChIInChI=1S/C7H6ClF3N2OS/c1-15-6-12-4(8)2-5(13-6)14-3-7(9,10)11/h2H,3H2,1H3
InChIKeyNMMMDQUFRPKBPA-UHFFFAOYSA-N
MW258.65 g/mol
LogP2.79
Rot. Bonds3

About 4-chloro-2-methylsulfanyl-6-(2,2,2-trifluoroethoxy)pyrimidine

4-chloro-2-methylsulfanyl-6-(2,2,2-trifluoroethoxy)pyrimidine (PubChem CID 80544475) has the molecular formula C7H6ClF3N2OS and a molecular weight of 258.65 g/mol. Its IUPAC name is 4-chloro-2-methylsulfanyl-6-(2,2,2-trifluoroethoxy)pyrimidine.

Molecular Properties

Compound Name4-chloro-2-methylsulfanyl-6-(2,2,2-trifluoroethoxy)pyrimidine
PubChem CID80544475
Molecular FormulaC7H6ClF3N2OS
Molecular Weight258.65 g/mol
Exact Mass257.98
IUPAC Name4-chloro-2-methylsulfanyl-6-(2,2,2-trifluoroethoxy)pyrimidine
SMILESCSc1nc(Cl)cc(OCC(F)(F)F)n1
InChIInChI=1S/C7H6ClF3N2OS/c1-15-6-12-4(8)2-5(13-6)14-3-7(9,10)11/h2H,3H2,1H3
InChIKeyNMMMDQUFRPKBPA-UHFFFAOYSA-N
XLogP2.79
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.65
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylsulfanyl-6-(2,2,2-trifluoroethoxy)pyrimidine?
The IUPAC name of 4-chloro-2-methylsulfanyl-6-(2,2,2-trifluoroethoxy)pyrimidine (CID 80544475) is 4-chloro-2-methylsulfanyl-6-(2,2,2-trifluoroethoxy)pyrimidine.
What is the SMILES notation for 4-chloro-2-methylsulfanyl-6-(2,2,2-trifluoroethoxy)pyrimidine?
The canonical SMILES for 4-chloro-2-methylsulfanyl-6-(2,2,2-trifluoroethoxy)pyrimidine is CSc1nc(Cl)cc(OCC(F)(F)F)n1.
What is the InChIKey of 4-chloro-2-methylsulfanyl-6-(2,2,2-trifluoroethoxy)pyrimidine?
The InChIKey is NMMMDQUFRPKBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF3N2OS/c1-15-6-12-4(8)2-5(13-6)14-3-7(9,10)11/h2H,3H2,1H3.
What are the key properties of 4-chloro-2-methylsulfanyl-6-(2,2,2-trifluoroethoxy)pyrimidine?
4-chloro-2-methylsulfanyl-6-(2,2,2-trifluoroethoxy)pyrimidine has a molecular weight of 258.65 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylsulfanyl-6-(2,2,2-trifluoroethoxy)pyrimidine is sourced from PubChem (CID 80544475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).