2-[4-[5-(bromomethyl)pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine

C13H22BrN5 — CID 107082908

IUPAC2-[4-[5-(bromomethyl)pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCN1CCN(c2ncc(CBr)cn2)CC1
InChIInChI=1S/C13H22BrN5/c1-17(2)3-4-18-5-7-19(8-6-18)13-15-10-12(9-14)11-16-13/h10-11H,3-9H2,1-2H3
InChIKeyWAYJRFFTZFFCJK-UHFFFAOYSA-N
MW328.26 g/mol
LogP1.06
Rot. Bonds5

About 2-[4-[5-(bromomethyl)pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine

2-[4-[5-(bromomethyl)pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine (PubChem CID 107082908) has the molecular formula C13H22BrN5 and a molecular weight of 328.26 g/mol. Its IUPAC name is 2-[4-[5-(bromomethyl)pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[5-(bromomethyl)pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine
PubChem CID107082908
Molecular FormulaC13H22BrN5
Molecular Weight328.26 g/mol
Exact Mass327.11
IUPAC Name2-[4-[5-(bromomethyl)pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCN1CCN(c2ncc(CBr)cn2)CC1
InChIInChI=1S/C13H22BrN5/c1-17(2)3-4-18-5-7-19(8-6-18)13-15-10-12(9-14)11-16-13/h10-11H,3-9H2,1-2H3
InChIKeyWAYJRFFTZFFCJK-UHFFFAOYSA-N
XLogP1.06
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-[5-(bromomethyl)pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[5-(bromomethyl)pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine (CID 107082908) is 2-[4-[5-(bromomethyl)pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[5-(bromomethyl)pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[5-(bromomethyl)pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine is CN(C)CCN1CCN(c2ncc(CBr)cn2)CC1.
What is the InChIKey of 2-[4-[5-(bromomethyl)pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine?
The InChIKey is WAYJRFFTZFFCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN5/c1-17(2)3-4-18-5-7-19(8-6-18)13-15-10-12(9-14)11-16-13/h10-11H,3-9H2,1-2H3.
What are the key properties of 2-[4-[5-(bromomethyl)pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine?
2-[4-[5-(bromomethyl)pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine has a molecular weight of 328.26 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(bromomethyl)pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 107082908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).