5-benzylsulfanyl-4,6-dimethyl-2-(trifluoromethyl)pyrimidine

C14H13F3N2S — CID 170731377

IUPAC5-benzylsulfanyl-4,6-dimethyl-2-(trifluoromethyl)pyrimidine
SMILESCc1nc(C(F)(F)F)nc(C)c1SCc1ccccc1
InChIInChI=1S/C14H13F3N2S/c1-9-12(20-8-11-6-4-3-5-7-11)10(2)19-13(18-9)14(15,16)17/h3-7H,8H2,1-2H3
InChIKeyPYOWINZTVAXMKC-UHFFFAOYSA-N
MW298.33 g/mol
LogP4.40
Rot. Bonds3

About 5-benzylsulfanyl-4,6-dimethyl-2-(trifluoromethyl)pyrimidine

5-benzylsulfanyl-4,6-dimethyl-2-(trifluoromethyl)pyrimidine (PubChem CID 170731377) has the molecular formula C14H13F3N2S and a molecular weight of 298.33 g/mol. Its IUPAC name is 5-benzylsulfanyl-4,6-dimethyl-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-benzylsulfanyl-4,6-dimethyl-2-(trifluoromethyl)pyrimidine
PubChem CID170731377
Molecular FormulaC14H13F3N2S
Molecular Weight298.33 g/mol
Exact Mass298.08
IUPAC Name5-benzylsulfanyl-4,6-dimethyl-2-(trifluoromethyl)pyrimidine
SMILESCc1nc(C(F)(F)F)nc(C)c1SCc1ccccc1
InChIInChI=1S/C14H13F3N2S/c1-9-12(20-8-11-6-4-3-5-7-11)10(2)19-13(18-9)14(15,16)17/h3-7H,8H2,1-2H3
InChIKeyPYOWINZTVAXMKC-UHFFFAOYSA-N
XLogP4.40
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-4,6-dimethyl-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-benzylsulfanyl-4,6-dimethyl-2-(trifluoromethyl)pyrimidine (CID 170731377) is 5-benzylsulfanyl-4,6-dimethyl-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-benzylsulfanyl-4,6-dimethyl-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-benzylsulfanyl-4,6-dimethyl-2-(trifluoromethyl)pyrimidine is Cc1nc(C(F)(F)F)nc(C)c1SCc1ccccc1.
What is the InChIKey of 5-benzylsulfanyl-4,6-dimethyl-2-(trifluoromethyl)pyrimidine?
The InChIKey is PYOWINZTVAXMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2S/c1-9-12(20-8-11-6-4-3-5-7-11)10(2)19-13(18-9)14(15,16)17/h3-7H,8H2,1-2H3.
What are the key properties of 5-benzylsulfanyl-4,6-dimethyl-2-(trifluoromethyl)pyrimidine?
5-benzylsulfanyl-4,6-dimethyl-2-(trifluoromethyl)pyrimidine has a molecular weight of 298.33 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-4,6-dimethyl-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 170731377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).