5-bromo-2-(2-methylsulfanylpropyl)pyrimidine

C8H11BrN2S — CID 163816634

IUPAC5-bromo-2-(2-methylsulfanylpropyl)pyrimidine
SMILESCSC(C)Cc1ncc(Br)cn1
InChIInChI=1S/C8H11BrN2S/c1-6(12-2)3-8-10-4-7(9)5-11-8/h4-6H,3H2,1-2H3
InChIKeyNRXGUJSBITZOGW-UHFFFAOYSA-N
MW247.16 g/mol
LogP2.53
Rot. Bonds3

About 5-bromo-2-(2-methylsulfanylpropyl)pyrimidine

5-bromo-2-(2-methylsulfanylpropyl)pyrimidine (PubChem CID 163816634) has the molecular formula C8H11BrN2S and a molecular weight of 247.16 g/mol. Its IUPAC name is 5-bromo-2-(2-methylsulfanylpropyl)pyrimidine.

Molecular Properties

Compound Name5-bromo-2-(2-methylsulfanylpropyl)pyrimidine
PubChem CID163816634
Molecular FormulaC8H11BrN2S
Molecular Weight247.16 g/mol
Exact Mass245.98
IUPAC Name5-bromo-2-(2-methylsulfanylpropyl)pyrimidine
SMILESCSC(C)Cc1ncc(Br)cn1
InChIInChI=1S/C8H11BrN2S/c1-6(12-2)3-8-10-4-7(9)5-11-8/h4-6H,3H2,1-2H3
InChIKeyNRXGUJSBITZOGW-UHFFFAOYSA-N
XLogP2.53
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.16
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-methylsulfanylpropyl)pyrimidine?
The IUPAC name of 5-bromo-2-(2-methylsulfanylpropyl)pyrimidine (CID 163816634) is 5-bromo-2-(2-methylsulfanylpropyl)pyrimidine.
What is the SMILES notation for 5-bromo-2-(2-methylsulfanylpropyl)pyrimidine?
The canonical SMILES for 5-bromo-2-(2-methylsulfanylpropyl)pyrimidine is CSC(C)Cc1ncc(Br)cn1.
What is the InChIKey of 5-bromo-2-(2-methylsulfanylpropyl)pyrimidine?
The InChIKey is NRXGUJSBITZOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2S/c1-6(12-2)3-8-10-4-7(9)5-11-8/h4-6H,3H2,1-2H3.
What are the key properties of 5-bromo-2-(2-methylsulfanylpropyl)pyrimidine?
5-bromo-2-(2-methylsulfanylpropyl)pyrimidine has a molecular weight of 247.16 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methylsulfanylpropyl)pyrimidine is sourced from PubChem (CID 163816634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).