2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine

C12H12F6N6S2 — CID 71431274

IUPAC2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCSc1nc(N)cc(C(F)(F)F)n1.CSc1nc(N)cc(C(F)(F)F)n1
InChIInChI=1S/2C6H6F3N3S/c2*1-13-5-11-3(6(7,8)9)2-4(10)12-5/h2*2H,1H3,(H2,10,11,12)
InChIKeyPMLZYIKYDPXBOC-UHFFFAOYSA-N
MW418.39 g/mol
LogP3.60
Rot. Bonds2

About 2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine

2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 71431274) has the molecular formula C12H12F6N6S2 and a molecular weight of 418.39 g/mol. Its IUPAC name is 2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID71431274
Molecular FormulaC12H12F6N6S2
Molecular Weight418.39 g/mol
Exact Mass418.05
IUPAC Name2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCSc1nc(N)cc(C(F)(F)F)n1.CSc1nc(N)cc(C(F)(F)F)n1
InChIInChI=1S/2C6H6F3N3S/c2*1-13-5-11-3(6(7,8)9)2-4(10)12-5/h2*2H,1H3,(H2,10,11,12)
InChIKeyPMLZYIKYDPXBOC-UHFFFAOYSA-N
XLogP3.60
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine (CID 71431274) is 2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine is CSc1nc(N)cc(C(F)(F)F)n1.CSc1nc(N)cc(C(F)(F)F)n1.
What is the InChIKey of 2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is PMLZYIKYDPXBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6F3N3S/c2*1-13-5-11-3(6(7,8)9)2-4(10)12-5/h2*2H,1H3,(H2,10,11,12).
What are the key properties of 2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine?
2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 418.39 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 71431274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).