4-[3-(bromomethyl)pyrrolidin-1-yl]-2,6-dimethylpyrimidine

C11H16BrN3 — CID 80679967

IUPAC4-[3-(bromomethyl)pyrrolidin-1-yl]-2,6-dimethylpyrimidine
SMILESCc1cc(N2CCC(CBr)C2)nc(C)n1
InChIInChI=1S/C11H16BrN3/c1-8-5-11(14-9(2)13-8)15-4-3-10(6-12)7-15/h5,10H,3-4,6-7H2,1-2H3
InChIKeyZWPHPIJFUVSVCG-UHFFFAOYSA-N
MW270.17 g/mol
LogP2.31
Rot. Bonds2

About 4-[3-(bromomethyl)pyrrolidin-1-yl]-2,6-dimethylpyrimidine

4-[3-(bromomethyl)pyrrolidin-1-yl]-2,6-dimethylpyrimidine (PubChem CID 80679967) has the molecular formula C11H16BrN3 and a molecular weight of 270.17 g/mol. Its IUPAC name is 4-[3-(bromomethyl)pyrrolidin-1-yl]-2,6-dimethylpyrimidine.

Molecular Properties

Compound Name4-[3-(bromomethyl)pyrrolidin-1-yl]-2,6-dimethylpyrimidine
PubChem CID80679967
Molecular FormulaC11H16BrN3
Molecular Weight270.17 g/mol
Exact Mass269.05
IUPAC Name4-[3-(bromomethyl)pyrrolidin-1-yl]-2,6-dimethylpyrimidine
SMILESCc1cc(N2CCC(CBr)C2)nc(C)n1
InChIInChI=1S/C11H16BrN3/c1-8-5-11(14-9(2)13-8)15-4-3-10(6-12)7-15/h5,10H,3-4,6-7H2,1-2H3
InChIKeyZWPHPIJFUVSVCG-UHFFFAOYSA-N
XLogP2.31
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.31
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 4-[3-(bromomethyl)pyrrolidin-1-yl]-2,6-dimethylpyrimidine?
The IUPAC name of 4-[3-(bromomethyl)pyrrolidin-1-yl]-2,6-dimethylpyrimidine (CID 80679967) is 4-[3-(bromomethyl)pyrrolidin-1-yl]-2,6-dimethylpyrimidine.
What is the SMILES notation for 4-[3-(bromomethyl)pyrrolidin-1-yl]-2,6-dimethylpyrimidine?
The canonical SMILES for 4-[3-(bromomethyl)pyrrolidin-1-yl]-2,6-dimethylpyrimidine is Cc1cc(N2CCC(CBr)C2)nc(C)n1.
What is the InChIKey of 4-[3-(bromomethyl)pyrrolidin-1-yl]-2,6-dimethylpyrimidine?
The InChIKey is ZWPHPIJFUVSVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3/c1-8-5-11(14-9(2)13-8)15-4-3-10(6-12)7-15/h5,10H,3-4,6-7H2,1-2H3.
What are the key properties of 4-[3-(bromomethyl)pyrrolidin-1-yl]-2,6-dimethylpyrimidine?
4-[3-(bromomethyl)pyrrolidin-1-yl]-2,6-dimethylpyrimidine has a molecular weight of 270.17 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(bromomethyl)pyrrolidin-1-yl]-2,6-dimethylpyrimidine is sourced from PubChem (CID 80679967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).