2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyrimidine

C11H15BrN2S — CID 65001300

IUPAC2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyrimidine
SMILESBrCC1(CSc2ncccn2)CCCC1
InChIInChI=1S/C11H15BrN2S/c12-8-11(4-1-2-5-11)9-15-10-13-6-3-7-14-10/h3,6-7H,1-2,4-5,8-9H2
InChIKeyKNDAJGLOGXBRCG-UHFFFAOYSA-N
MW287.23 g/mol
LogP3.52
Rot. Bonds4

About 2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyrimidine

2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyrimidine (PubChem CID 65001300) has the molecular formula C11H15BrN2S and a molecular weight of 287.23 g/mol. Its IUPAC name is 2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyrimidine
PubChem CID65001300
Molecular FormulaC11H15BrN2S
Molecular Weight287.23 g/mol
Exact Mass286.01
IUPAC Name2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyrimidine
SMILESBrCC1(CSc2ncccn2)CCCC1
InChIInChI=1S/C11H15BrN2S/c12-8-11(4-1-2-5-11)9-15-10-13-6-3-7-14-10/h3,6-7H,1-2,4-5,8-9H2
InChIKeyKNDAJGLOGXBRCG-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 ≤ 500287.23
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-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyrimidine?
The IUPAC name of 2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyrimidine (CID 65001300) is 2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyrimidine?
The canonical SMILES for 2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyrimidine is BrCC1(CSc2ncccn2)CCCC1.
What is the InChIKey of 2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyrimidine?
The InChIKey is KNDAJGLOGXBRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2S/c12-8-11(4-1-2-5-11)9-15-10-13-6-3-7-14-10/h3,6-7H,1-2,4-5,8-9H2.
What are the key properties of 2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyrimidine?
2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyrimidine has a molecular weight of 287.23 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-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyrimidine is sourced from PubChem (CID 65001300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).