5-bromo-4-chloro-2-(methylsulfanylmethyl)pyrimidine

C6H6BrClN2S — CID 66293260

IUPAC5-bromo-4-chloro-2-(methylsulfanylmethyl)pyrimidine
SMILESCSCc1ncc(Br)c(Cl)n1
InChIInChI=1S/C6H6BrClN2S/c1-11-3-5-9-2-4(7)6(8)10-5/h2H,3H2,1H3
InChIKeyDTAUQPVXIARFIS-UHFFFAOYSA-N
MW253.55 g/mol
LogP2.76
Rot. Bonds2

About 5-bromo-4-chloro-2-(methylsulfanylmethyl)pyrimidine

5-bromo-4-chloro-2-(methylsulfanylmethyl)pyrimidine (PubChem CID 66293260) has the molecular formula C6H6BrClN2S and a molecular weight of 253.55 g/mol. Its IUPAC name is 5-bromo-4-chloro-2-(methylsulfanylmethyl)pyrimidine.

Molecular Properties

Compound Name5-bromo-4-chloro-2-(methylsulfanylmethyl)pyrimidine
PubChem CID66293260
Molecular FormulaC6H6BrClN2S
Molecular Weight253.55 g/mol
Exact Mass251.91
IUPAC Name5-bromo-4-chloro-2-(methylsulfanylmethyl)pyrimidine
SMILESCSCc1ncc(Br)c(Cl)n1
InChIInChI=1S/C6H6BrClN2S/c1-11-3-5-9-2-4(7)6(8)10-5/h2H,3H2,1H3
InChIKeyDTAUQPVXIARFIS-UHFFFAOYSA-N
XLogP2.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.55
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-2-(methylsulfanylmethyl)pyrimidine?
The IUPAC name of 5-bromo-4-chloro-2-(methylsulfanylmethyl)pyrimidine (CID 66293260) is 5-bromo-4-chloro-2-(methylsulfanylmethyl)pyrimidine.
What is the SMILES notation for 5-bromo-4-chloro-2-(methylsulfanylmethyl)pyrimidine?
The canonical SMILES for 5-bromo-4-chloro-2-(methylsulfanylmethyl)pyrimidine is CSCc1ncc(Br)c(Cl)n1.
What is the InChIKey of 5-bromo-4-chloro-2-(methylsulfanylmethyl)pyrimidine?
The InChIKey is DTAUQPVXIARFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrClN2S/c1-11-3-5-9-2-4(7)6(8)10-5/h2H,3H2,1H3.
What are the key properties of 5-bromo-4-chloro-2-(methylsulfanylmethyl)pyrimidine?
5-bromo-4-chloro-2-(methylsulfanylmethyl)pyrimidine has a molecular weight of 253.55 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-2-(methylsulfanylmethyl)pyrimidine is sourced from PubChem (CID 66293260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).