2-(2,2-dimethylpropylsulfanyl)-4-(trifluoromethyl)pyrimidine

C10H13F3N2S — CID 20785783

IUPAC2-(2,2-dimethylpropylsulfanyl)-4-(trifluoromethyl)pyrimidine
SMILESCC(C)(C)CSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C10H13F3N2S/c1-9(2,3)6-16-8-14-5-4-7(15-8)10(11,12)13/h4-5H,6H2,1-3H3
InChIKeyFPBHLISXEDZYPC-UHFFFAOYSA-N
MW250.29 g/mol
LogP3.63
Rot. Bonds2

About 2-(2,2-dimethylpropylsulfanyl)-4-(trifluoromethyl)pyrimidine

2-(2,2-dimethylpropylsulfanyl)-4-(trifluoromethyl)pyrimidine (PubChem CID 20785783) has the molecular formula C10H13F3N2S and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-(2,2-dimethylpropylsulfanyl)-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-(2,2-dimethylpropylsulfanyl)-4-(trifluoromethyl)pyrimidine
PubChem CID20785783
Molecular FormulaC10H13F3N2S
Molecular Weight250.29 g/mol
Exact Mass250.08
IUPAC Name2-(2,2-dimethylpropylsulfanyl)-4-(trifluoromethyl)pyrimidine
SMILESCC(C)(C)CSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C10H13F3N2S/c1-9(2,3)6-16-8-14-5-4-7(15-8)10(11,12)13/h4-5H,6H2,1-3H3
InChIKeyFPBHLISXEDZYPC-UHFFFAOYSA-N
XLogP3.63
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropylsulfanyl)-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-(2,2-dimethylpropylsulfanyl)-4-(trifluoromethyl)pyrimidine (CID 20785783) is 2-(2,2-dimethylpropylsulfanyl)-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-(2,2-dimethylpropylsulfanyl)-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-(2,2-dimethylpropylsulfanyl)-4-(trifluoromethyl)pyrimidine is CC(C)(C)CSc1nccc(C(F)(F)F)n1.
What is the InChIKey of 2-(2,2-dimethylpropylsulfanyl)-4-(trifluoromethyl)pyrimidine?
The InChIKey is FPBHLISXEDZYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2S/c1-9(2,3)6-16-8-14-5-4-7(15-8)10(11,12)13/h4-5H,6H2,1-3H3.
What are the key properties of 2-(2,2-dimethylpropylsulfanyl)-4-(trifluoromethyl)pyrimidine?
2-(2,2-dimethylpropylsulfanyl)-4-(trifluoromethyl)pyrimidine has a molecular weight of 250.29 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropylsulfanyl)-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 20785783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).