2-(4-bromo-4,4-difluorobutyl)sulfanyl-4-methylpyrimidine

C9H11BrF2N2S — CID 21478882

IUPAC2-(4-bromo-4,4-difluorobutyl)sulfanyl-4-methylpyrimidine
SMILESCc1ccnc(SCCCC(F)(F)Br)n1
InChIInChI=1S/C9H11BrF2N2S/c1-7-3-5-13-8(14-7)15-6-2-4-9(10,11)12/h3,5H,2,4,6H2,1H3
InChIKeyQUJNSEHNDAIIIK-UHFFFAOYSA-N
MW297.17 g/mol
LogP3.65
Rot. Bonds5

About 2-(4-bromo-4,4-difluorobutyl)sulfanyl-4-methylpyrimidine

2-(4-bromo-4,4-difluorobutyl)sulfanyl-4-methylpyrimidine (PubChem CID 21478882) has the molecular formula C9H11BrF2N2S and a molecular weight of 297.17 g/mol. Its IUPAC name is 2-(4-bromo-4,4-difluorobutyl)sulfanyl-4-methylpyrimidine.

Molecular Properties

Compound Name2-(4-bromo-4,4-difluorobutyl)sulfanyl-4-methylpyrimidine
PubChem CID21478882
Molecular FormulaC9H11BrF2N2S
Molecular Weight297.17 g/mol
Exact Mass295.98
IUPAC Name2-(4-bromo-4,4-difluorobutyl)sulfanyl-4-methylpyrimidine
SMILESCc1ccnc(SCCCC(F)(F)Br)n1
InChIInChI=1S/C9H11BrF2N2S/c1-7-3-5-13-8(14-7)15-6-2-4-9(10,11)12/h3,5H,2,4,6H2,1H3
InChIKeyQUJNSEHNDAIIIK-UHFFFAOYSA-N
XLogP3.65
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.17
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-4,4-difluorobutyl)sulfanyl-4-methylpyrimidine?
The IUPAC name of 2-(4-bromo-4,4-difluorobutyl)sulfanyl-4-methylpyrimidine (CID 21478882) is 2-(4-bromo-4,4-difluorobutyl)sulfanyl-4-methylpyrimidine.
What is the SMILES notation for 2-(4-bromo-4,4-difluorobutyl)sulfanyl-4-methylpyrimidine?
The canonical SMILES for 2-(4-bromo-4,4-difluorobutyl)sulfanyl-4-methylpyrimidine is Cc1ccnc(SCCCC(F)(F)Br)n1.
What is the InChIKey of 2-(4-bromo-4,4-difluorobutyl)sulfanyl-4-methylpyrimidine?
The InChIKey is QUJNSEHNDAIIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF2N2S/c1-7-3-5-13-8(14-7)15-6-2-4-9(10,11)12/h3,5H,2,4,6H2,1H3.
What are the key properties of 2-(4-bromo-4,4-difluorobutyl)sulfanyl-4-methylpyrimidine?
2-(4-bromo-4,4-difluorobutyl)sulfanyl-4-methylpyrimidine has a molecular weight of 297.17 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-4,4-difluorobutyl)sulfanyl-4-methylpyrimidine is sourced from PubChem (CID 21478882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).