5-bromo-2-(butan-2-ylsulfanylmethyl)-4-chloro-6-ethylpyrimidine

C11H16BrClN2S — CID 66293395

IUPAC5-bromo-2-(butan-2-ylsulfanylmethyl)-4-chloro-6-ethylpyrimidine
SMILESCCc1nc(CSC(C)CC)nc(Cl)c1Br
InChIInChI=1S/C11H16BrClN2S/c1-4-7(3)16-6-9-14-8(5-2)10(12)11(13)15-9/h7H,4-6H2,1-3H3
InChIKeyPVARMXXFZPYROO-UHFFFAOYSA-N
MW323.69 g/mol
LogP4.49
Rot. Bonds5

About 5-bromo-2-(butan-2-ylsulfanylmethyl)-4-chloro-6-ethylpyrimidine

5-bromo-2-(butan-2-ylsulfanylmethyl)-4-chloro-6-ethylpyrimidine (PubChem CID 66293395) has the molecular formula C11H16BrClN2S and a molecular weight of 323.69 g/mol. Its IUPAC name is 5-bromo-2-(butan-2-ylsulfanylmethyl)-4-chloro-6-ethylpyrimidine.

Molecular Properties

Compound Name5-bromo-2-(butan-2-ylsulfanylmethyl)-4-chloro-6-ethylpyrimidine
PubChem CID66293395
Molecular FormulaC11H16BrClN2S
Molecular Weight323.69 g/mol
Exact Mass321.99
IUPAC Name5-bromo-2-(butan-2-ylsulfanylmethyl)-4-chloro-6-ethylpyrimidine
SMILESCCc1nc(CSC(C)CC)nc(Cl)c1Br
InChIInChI=1S/C11H16BrClN2S/c1-4-7(3)16-6-9-14-8(5-2)10(12)11(13)15-9/h7H,4-6H2,1-3H3
InChIKeyPVARMXXFZPYROO-UHFFFAOYSA-N
XLogP4.49
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.69
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(butan-2-ylsulfanylmethyl)-4-chloro-6-ethylpyrimidine?
The IUPAC name of 5-bromo-2-(butan-2-ylsulfanylmethyl)-4-chloro-6-ethylpyrimidine (CID 66293395) is 5-bromo-2-(butan-2-ylsulfanylmethyl)-4-chloro-6-ethylpyrimidine.
What is the SMILES notation for 5-bromo-2-(butan-2-ylsulfanylmethyl)-4-chloro-6-ethylpyrimidine?
The canonical SMILES for 5-bromo-2-(butan-2-ylsulfanylmethyl)-4-chloro-6-ethylpyrimidine is CCc1nc(CSC(C)CC)nc(Cl)c1Br.
What is the InChIKey of 5-bromo-2-(butan-2-ylsulfanylmethyl)-4-chloro-6-ethylpyrimidine?
The InChIKey is PVARMXXFZPYROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrClN2S/c1-4-7(3)16-6-9-14-8(5-2)10(12)11(13)15-9/h7H,4-6H2,1-3H3.
What are the key properties of 5-bromo-2-(butan-2-ylsulfanylmethyl)-4-chloro-6-ethylpyrimidine?
5-bromo-2-(butan-2-ylsulfanylmethyl)-4-chloro-6-ethylpyrimidine has a molecular weight of 323.69 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(butan-2-ylsulfanylmethyl)-4-chloro-6-ethylpyrimidine is sourced from PubChem (CID 66293395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).