2-(3-bromo-2-methylpropyl)sulfanyl-4,5,6-trimethylpyrimidine

C11H17BrN2S — CID 65038550

IUPAC2-(3-bromo-2-methylpropyl)sulfanyl-4,5,6-trimethylpyrimidine
SMILESCc1nc(SCC(C)CBr)nc(C)c1C
InChIInChI=1S/C11H17BrN2S/c1-7(5-12)6-15-11-13-9(3)8(2)10(4)14-11/h7H,5-6H2,1-4H3
InChIKeyBIZAQRBPVYRFTF-UHFFFAOYSA-N
MW289.24 g/mol
LogP3.52
Rot. Bonds4

About 2-(3-bromo-2-methylpropyl)sulfanyl-4,5,6-trimethylpyrimidine

2-(3-bromo-2-methylpropyl)sulfanyl-4,5,6-trimethylpyrimidine (PubChem CID 65038550) has the molecular formula C11H17BrN2S and a molecular weight of 289.24 g/mol. Its IUPAC name is 2-(3-bromo-2-methylpropyl)sulfanyl-4,5,6-trimethylpyrimidine.

Molecular Properties

Compound Name2-(3-bromo-2-methylpropyl)sulfanyl-4,5,6-trimethylpyrimidine
PubChem CID65038550
Molecular FormulaC11H17BrN2S
Molecular Weight289.24 g/mol
Exact Mass288.03
IUPAC Name2-(3-bromo-2-methylpropyl)sulfanyl-4,5,6-trimethylpyrimidine
SMILESCc1nc(SCC(C)CBr)nc(C)c1C
InChIInChI=1S/C11H17BrN2S/c1-7(5-12)6-15-11-13-9(3)8(2)10(4)14-11/h7H,5-6H2,1-4H3
InChIKeyBIZAQRBPVYRFTF-UHFFFAOYSA-N
XLogP3.52
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methylpropyl)sulfanyl-4,5,6-trimethylpyrimidine?
The IUPAC name of 2-(3-bromo-2-methylpropyl)sulfanyl-4,5,6-trimethylpyrimidine (CID 65038550) is 2-(3-bromo-2-methylpropyl)sulfanyl-4,5,6-trimethylpyrimidine.
What is the SMILES notation for 2-(3-bromo-2-methylpropyl)sulfanyl-4,5,6-trimethylpyrimidine?
The canonical SMILES for 2-(3-bromo-2-methylpropyl)sulfanyl-4,5,6-trimethylpyrimidine is Cc1nc(SCC(C)CBr)nc(C)c1C.
What is the InChIKey of 2-(3-bromo-2-methylpropyl)sulfanyl-4,5,6-trimethylpyrimidine?
The InChIKey is BIZAQRBPVYRFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2S/c1-7(5-12)6-15-11-13-9(3)8(2)10(4)14-11/h7H,5-6H2,1-4H3.
What are the key properties of 2-(3-bromo-2-methylpropyl)sulfanyl-4,5,6-trimethylpyrimidine?
2-(3-bromo-2-methylpropyl)sulfanyl-4,5,6-trimethylpyrimidine has a molecular weight of 289.24 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methylpropyl)sulfanyl-4,5,6-trimethylpyrimidine is sourced from PubChem (CID 65038550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).