5-bromo-4-methylsulfanyl-2-propan-2-ylpyrimidine

C8H11BrN2S — CID 58333471

IUPAC5-bromo-4-methylsulfanyl-2-propan-2-ylpyrimidine
SMILESCSc1nc(C(C)C)ncc1Br
InChIInChI=1S/C8H11BrN2S/c1-5(2)7-10-4-6(9)8(11-7)12-3/h4-5H,1-3H3
InChIKeyVFHDQTPVNYRMCZ-UHFFFAOYSA-N
MW247.16 g/mol
LogP3.08
Rot. Bonds2

About 5-bromo-4-methylsulfanyl-2-propan-2-ylpyrimidine

5-bromo-4-methylsulfanyl-2-propan-2-ylpyrimidine (PubChem CID 58333471) has the molecular formula C8H11BrN2S and a molecular weight of 247.16 g/mol. Its IUPAC name is 5-bromo-4-methylsulfanyl-2-propan-2-ylpyrimidine.

Molecular Properties

Compound Name5-bromo-4-methylsulfanyl-2-propan-2-ylpyrimidine
PubChem CID58333471
Molecular FormulaC8H11BrN2S
Molecular Weight247.16 g/mol
Exact Mass245.98
IUPAC Name5-bromo-4-methylsulfanyl-2-propan-2-ylpyrimidine
SMILESCSc1nc(C(C)C)ncc1Br
InChIInChI=1S/C8H11BrN2S/c1-5(2)7-10-4-6(9)8(11-7)12-3/h4-5H,1-3H3
InChIKeyVFHDQTPVNYRMCZ-UHFFFAOYSA-N
XLogP3.08
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.16
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methylsulfanyl-2-propan-2-ylpyrimidine?
The IUPAC name of 5-bromo-4-methylsulfanyl-2-propan-2-ylpyrimidine (CID 58333471) is 5-bromo-4-methylsulfanyl-2-propan-2-ylpyrimidine.
What is the SMILES notation for 5-bromo-4-methylsulfanyl-2-propan-2-ylpyrimidine?
The canonical SMILES for 5-bromo-4-methylsulfanyl-2-propan-2-ylpyrimidine is CSc1nc(C(C)C)ncc1Br.
What is the InChIKey of 5-bromo-4-methylsulfanyl-2-propan-2-ylpyrimidine?
The InChIKey is VFHDQTPVNYRMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2S/c1-5(2)7-10-4-6(9)8(11-7)12-3/h4-5H,1-3H3.
What are the key properties of 5-bromo-4-methylsulfanyl-2-propan-2-ylpyrimidine?
5-bromo-4-methylsulfanyl-2-propan-2-ylpyrimidine has a molecular weight of 247.16 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methylsulfanyl-2-propan-2-ylpyrimidine is sourced from PubChem (CID 58333471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).