5-bromo-2-(tert-butylsulfanylmethyl)-4-chloropyrimidine

C9H12BrClN2S — CID 66293463

IUPAC5-bromo-2-(tert-butylsulfanylmethyl)-4-chloropyrimidine
SMILESCC(C)(C)SCc1ncc(Br)c(Cl)n1
InChIInChI=1S/C9H12BrClN2S/c1-9(2,3)14-5-7-12-4-6(10)8(11)13-7/h4H,5H2,1-3H3
InChIKeyGQVGKOPECHCTGE-UHFFFAOYSA-N
MW295.63 g/mol
LogP3.92
Rot. Bonds2

About 5-bromo-2-(tert-butylsulfanylmethyl)-4-chloropyrimidine

5-bromo-2-(tert-butylsulfanylmethyl)-4-chloropyrimidine (PubChem CID 66293463) has the molecular formula C9H12BrClN2S and a molecular weight of 295.63 g/mol. Its IUPAC name is 5-bromo-2-(tert-butylsulfanylmethyl)-4-chloropyrimidine.

Molecular Properties

Compound Name5-bromo-2-(tert-butylsulfanylmethyl)-4-chloropyrimidine
PubChem CID66293463
Molecular FormulaC9H12BrClN2S
Molecular Weight295.63 g/mol
Exact Mass293.96
IUPAC Name5-bromo-2-(tert-butylsulfanylmethyl)-4-chloropyrimidine
SMILESCC(C)(C)SCc1ncc(Br)c(Cl)n1
InChIInChI=1S/C9H12BrClN2S/c1-9(2,3)14-5-7-12-4-6(10)8(11)13-7/h4H,5H2,1-3H3
InChIKeyGQVGKOPECHCTGE-UHFFFAOYSA-N
XLogP3.92
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.63
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(tert-butylsulfanylmethyl)-4-chloropyrimidine?
The IUPAC name of 5-bromo-2-(tert-butylsulfanylmethyl)-4-chloropyrimidine (CID 66293463) is 5-bromo-2-(tert-butylsulfanylmethyl)-4-chloropyrimidine.
What is the SMILES notation for 5-bromo-2-(tert-butylsulfanylmethyl)-4-chloropyrimidine?
The canonical SMILES for 5-bromo-2-(tert-butylsulfanylmethyl)-4-chloropyrimidine is CC(C)(C)SCc1ncc(Br)c(Cl)n1.
What is the InChIKey of 5-bromo-2-(tert-butylsulfanylmethyl)-4-chloropyrimidine?
The InChIKey is GQVGKOPECHCTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrClN2S/c1-9(2,3)14-5-7-12-4-6(10)8(11)13-7/h4H,5H2,1-3H3.
What are the key properties of 5-bromo-2-(tert-butylsulfanylmethyl)-4-chloropyrimidine?
5-bromo-2-(tert-butylsulfanylmethyl)-4-chloropyrimidine has a molecular weight of 295.63 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(tert-butylsulfanylmethyl)-4-chloropyrimidine is sourced from PubChem (CID 66293463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).