2-chloro-4-methylsulfanyl-5-(trifluoromethyl)pyrimidine;4-chloro-2-methylsulfanyl-5-(trifluoromethyl)pyrimidine

C12H8Cl2F6N4S2 — CID 159596850

IUPAC2-chloro-4-methylsulfanyl-5-(trifluoromethyl)pyrimidine;4-chloro-2-methylsulfanyl-5-(trifluoromethyl)pyrimidine
SMILESCSc1nc(Cl)ncc1C(F)(F)F.CSc1ncc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/2C6H4ClF3N2S/c1-13-4-3(6(8,9)10)2-11-5(7)12-4;1-13-5-11-2-3(4(7)12-5)6(8,9)10/h2*2H,1H3
InChIKeyMKYOVHZIPAXZOI-UHFFFAOYSA-N
MW457.25 g/mol
LogP5.74
Rot. Bonds2

About 2-chloro-4-methylsulfanyl-5-(trifluoromethyl)pyrimidine;4-chloro-2-methylsulfanyl-5-(trifluoromethyl)pyrimidine

2-chloro-4-methylsulfanyl-5-(trifluoromethyl)pyrimidine;4-chloro-2-methylsulfanyl-5-(trifluoromethyl)pyrimidine (PubChem CID 159596850) has the molecular formula C12H8Cl2F6N4S2 and a molecular weight of 457.25 g/mol. Its IUPAC name is 2-chloro-4-methylsulfanyl-5-(trifluoromethyl)pyrimidine;4-chloro-2-methylsulfanyl-5-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-chloro-4-methylsulfanyl-5-(trifluoromethyl)pyrimidine;4-chloro-2-methylsulfanyl-5-(trifluoromethyl)pyrimidine
PubChem CID159596850
Molecular FormulaC12H8Cl2F6N4S2
Molecular Weight457.25 g/mol
Exact Mass455.95
IUPAC Name2-chloro-4-methylsulfanyl-5-(trifluoromethyl)pyrimidine;4-chloro-2-methylsulfanyl-5-(trifluoromethyl)pyrimidine
SMILESCSc1nc(Cl)ncc1C(F)(F)F.CSc1ncc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/2C6H4ClF3N2S/c1-13-4-3(6(8,9)10)2-11-5(7)12-4;1-13-5-11-2-3(4(7)12-5)6(8,9)10/h2*2H,1H3
InChIKeyMKYOVHZIPAXZOI-UHFFFAOYSA-N
XLogP5.74
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.25
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylsulfanyl-5-(trifluoromethyl)pyrimidine;4-chloro-2-methylsulfanyl-5-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-chloro-4-methylsulfanyl-5-(trifluoromethyl)pyrimidine;4-chloro-2-methylsulfanyl-5-(trifluoromethyl)pyrimidine (CID 159596850) is 2-chloro-4-methylsulfanyl-5-(trifluoromethyl)pyrimidine;4-chloro-2-methylsulfanyl-5-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-chloro-4-methylsulfanyl-5-(trifluoromethyl)pyrimidine;4-chloro-2-methylsulfanyl-5-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-chloro-4-methylsulfanyl-5-(trifluoromethyl)pyrimidine;4-chloro-2-methylsulfanyl-5-(trifluoromethyl)pyrimidine is CSc1nc(Cl)ncc1C(F)(F)F.CSc1ncc(C(F)(F)F)c(Cl)n1.
What is the InChIKey of 2-chloro-4-methylsulfanyl-5-(trifluoromethyl)pyrimidine;4-chloro-2-methylsulfanyl-5-(trifluoromethyl)pyrimidine?
The InChIKey is MKYOVHZIPAXZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H4ClF3N2S/c1-13-4-3(6(8,9)10)2-11-5(7)12-4;1-13-5-11-2-3(4(7)12-5)6(8,9)10/h2*2H,1H3.
What are the key properties of 2-chloro-4-methylsulfanyl-5-(trifluoromethyl)pyrimidine;4-chloro-2-methylsulfanyl-5-(trifluoromethyl)pyrimidine?
2-chloro-4-methylsulfanyl-5-(trifluoromethyl)pyrimidine;4-chloro-2-methylsulfanyl-5-(trifluoromethyl)pyrimidine has a molecular weight of 457.25 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylsulfanyl-5-(trifluoromethyl)pyrimidine;4-chloro-2-methylsulfanyl-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 159596850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).