2-[2-(bromomethyl)pentylsulfanyl]-5-methylpyrimidine

C11H17BrN2S — CID 65011235

IUPAC2-[2-(bromomethyl)pentylsulfanyl]-5-methylpyrimidine
SMILESCCCC(CBr)CSc1ncc(C)cn1
InChIInChI=1S/C11H17BrN2S/c1-3-4-10(5-12)8-15-11-13-6-9(2)7-14-11/h6-7,10H,3-5,8H2,1-2H3
InChIKeyGNRDWMACFMWZGB-UHFFFAOYSA-N
MW289.24 g/mol
LogP3.69
Rot. Bonds6

About 2-[2-(bromomethyl)pentylsulfanyl]-5-methylpyrimidine

2-[2-(bromomethyl)pentylsulfanyl]-5-methylpyrimidine (PubChem CID 65011235) has the molecular formula C11H17BrN2S and a molecular weight of 289.24 g/mol. Its IUPAC name is 2-[2-(bromomethyl)pentylsulfanyl]-5-methylpyrimidine.

Molecular Properties

Compound Name2-[2-(bromomethyl)pentylsulfanyl]-5-methylpyrimidine
PubChem CID65011235
Molecular FormulaC11H17BrN2S
Molecular Weight289.24 g/mol
Exact Mass288.03
IUPAC Name2-[2-(bromomethyl)pentylsulfanyl]-5-methylpyrimidine
SMILESCCCC(CBr)CSc1ncc(C)cn1
InChIInChI=1S/C11H17BrN2S/c1-3-4-10(5-12)8-15-11-13-6-9(2)7-14-11/h6-7,10H,3-5,8H2,1-2H3
InChIKeyGNRDWMACFMWZGB-UHFFFAOYSA-N
XLogP3.69
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 53.69
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-[2-(bromomethyl)pentylsulfanyl]-5-methylpyrimidine?
The IUPAC name of 2-[2-(bromomethyl)pentylsulfanyl]-5-methylpyrimidine (CID 65011235) is 2-[2-(bromomethyl)pentylsulfanyl]-5-methylpyrimidine.
What is the SMILES notation for 2-[2-(bromomethyl)pentylsulfanyl]-5-methylpyrimidine?
The canonical SMILES for 2-[2-(bromomethyl)pentylsulfanyl]-5-methylpyrimidine is CCCC(CBr)CSc1ncc(C)cn1.
What is the InChIKey of 2-[2-(bromomethyl)pentylsulfanyl]-5-methylpyrimidine?
The InChIKey is GNRDWMACFMWZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2S/c1-3-4-10(5-12)8-15-11-13-6-9(2)7-14-11/h6-7,10H,3-5,8H2,1-2H3.
What are the key properties of 2-[2-(bromomethyl)pentylsulfanyl]-5-methylpyrimidine?
2-[2-(bromomethyl)pentylsulfanyl]-5-methylpyrimidine has a molecular weight of 289.24 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)pentylsulfanyl]-5-methylpyrimidine is sourced from PubChem (CID 65011235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).