5-bromo-2-(ethylsulfanylmethyl)-4-fluoropyrimidine

C7H8BrFN2S — CID 164659931

IUPAC5-bromo-2-(ethylsulfanylmethyl)-4-fluoropyrimidine
SMILESCCSCc1ncc(Br)c(F)n1
InChIInChI=1S/C7H8BrFN2S/c1-2-12-4-6-10-3-5(8)7(9)11-6/h3H,2,4H2,1H3
InChIKeyXVBOHHREFFHBPP-UHFFFAOYSA-N
MW251.12 g/mol
LogP2.63
Rot. Bonds3

About 5-bromo-2-(ethylsulfanylmethyl)-4-fluoropyrimidine

5-bromo-2-(ethylsulfanylmethyl)-4-fluoropyrimidine (PubChem CID 164659931) has the molecular formula C7H8BrFN2S and a molecular weight of 251.12 g/mol. Its IUPAC name is 5-bromo-2-(ethylsulfanylmethyl)-4-fluoropyrimidine.

Molecular Properties

Compound Name5-bromo-2-(ethylsulfanylmethyl)-4-fluoropyrimidine
PubChem CID164659931
Molecular FormulaC7H8BrFN2S
Molecular Weight251.12 g/mol
Exact Mass249.96
IUPAC Name5-bromo-2-(ethylsulfanylmethyl)-4-fluoropyrimidine
SMILESCCSCc1ncc(Br)c(F)n1
InChIInChI=1S/C7H8BrFN2S/c1-2-12-4-6-10-3-5(8)7(9)11-6/h3H,2,4H2,1H3
InChIKeyXVBOHHREFFHBPP-UHFFFAOYSA-N
XLogP2.63
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(ethylsulfanylmethyl)-4-fluoropyrimidine?
The IUPAC name of 5-bromo-2-(ethylsulfanylmethyl)-4-fluoropyrimidine (CID 164659931) is 5-bromo-2-(ethylsulfanylmethyl)-4-fluoropyrimidine.
What is the SMILES notation for 5-bromo-2-(ethylsulfanylmethyl)-4-fluoropyrimidine?
The canonical SMILES for 5-bromo-2-(ethylsulfanylmethyl)-4-fluoropyrimidine is CCSCc1ncc(Br)c(F)n1.
What is the InChIKey of 5-bromo-2-(ethylsulfanylmethyl)-4-fluoropyrimidine?
The InChIKey is XVBOHHREFFHBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrFN2S/c1-2-12-4-6-10-3-5(8)7(9)11-6/h3H,2,4H2,1H3.
What are the key properties of 5-bromo-2-(ethylsulfanylmethyl)-4-fluoropyrimidine?
5-bromo-2-(ethylsulfanylmethyl)-4-fluoropyrimidine has a molecular weight of 251.12 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(ethylsulfanylmethyl)-4-fluoropyrimidine is sourced from PubChem (CID 164659931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).