4-[4-(2-bromoethoxy)piperidin-1-yl]-N,N-dimethylpyrimidin-2-amine

C13H21BrN4O — CID 82701666

IUPAC4-[4-(2-bromoethoxy)piperidin-1-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCN(C)c1nccc(N2CCC(OCCBr)CC2)n1
InChIInChI=1S/C13H21BrN4O/c1-17(2)13-15-7-3-12(16-13)18-8-4-11(5-9-18)19-10-6-14/h3,7,11H,4-6,8-10H2,1-2H3
InChIKeyWAJNMUXIOBGZGD-UHFFFAOYSA-N
MW329.24 g/mol
LogP1.92
Rot. Bonds5

About 4-[4-(2-bromoethoxy)piperidin-1-yl]-N,N-dimethylpyrimidin-2-amine

4-[4-(2-bromoethoxy)piperidin-1-yl]-N,N-dimethylpyrimidin-2-amine (PubChem CID 82701666) has the molecular formula C13H21BrN4O and a molecular weight of 329.24 g/mol. Its IUPAC name is 4-[4-(2-bromoethoxy)piperidin-1-yl]-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(2-bromoethoxy)piperidin-1-yl]-N,N-dimethylpyrimidin-2-amine
PubChem CID82701666
Molecular FormulaC13H21BrN4O
Molecular Weight329.24 g/mol
Exact Mass328.09
IUPAC Name4-[4-(2-bromoethoxy)piperidin-1-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCN(C)c1nccc(N2CCC(OCCBr)CC2)n1
InChIInChI=1S/C13H21BrN4O/c1-17(2)13-15-7-3-12(16-13)18-8-4-11(5-9-18)19-10-6-14/h3,7,11H,4-6,8-10H2,1-2H3
InChIKeyWAJNMUXIOBGZGD-UHFFFAOYSA-N
XLogP1.92
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 51.92
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 4-[4-(2-bromoethoxy)piperidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 4-[4-(2-bromoethoxy)piperidin-1-yl]-N,N-dimethylpyrimidin-2-amine (CID 82701666) is 4-[4-(2-bromoethoxy)piperidin-1-yl]-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-[4-(2-bromoethoxy)piperidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-[4-(2-bromoethoxy)piperidin-1-yl]-N,N-dimethylpyrimidin-2-amine is CN(C)c1nccc(N2CCC(OCCBr)CC2)n1.
What is the InChIKey of 4-[4-(2-bromoethoxy)piperidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The InChIKey is WAJNMUXIOBGZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O/c1-17(2)13-15-7-3-12(16-13)18-8-4-11(5-9-18)19-10-6-14/h3,7,11H,4-6,8-10H2,1-2H3.
What are the key properties of 4-[4-(2-bromoethoxy)piperidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
4-[4-(2-bromoethoxy)piperidin-1-yl]-N,N-dimethylpyrimidin-2-amine has a molecular weight of 329.24 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-bromoethoxy)piperidin-1-yl]-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 82701666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).