3-[2-bromoethyl(cyclopentyl)amino]-1-(2-methylpropyl)pyrazin-2-one

C15H24BrN3O — CID 80668768

IUPAC3-[2-bromoethyl(cyclopentyl)amino]-1-(2-methylpropyl)pyrazin-2-one
SMILESCC(C)Cn1ccnc(N(CCBr)C2CCCC2)c1=O
InChIInChI=1S/C15H24BrN3O/c1-12(2)11-18-10-8-17-14(15(18)20)19(9-7-16)13-5-3-4-6-13/h8,10,12-13H,3-7,9,11H2,1-2H3
InChIKeyIWXCRFAXGNOWIO-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.04
Rot. Bonds6

About 3-[2-bromoethyl(cyclopentyl)amino]-1-(2-methylpropyl)pyrazin-2-one

3-[2-bromoethyl(cyclopentyl)amino]-1-(2-methylpropyl)pyrazin-2-one (PubChem CID 80668768) has the molecular formula C15H24BrN3O and a molecular weight of 342.28 g/mol. Its IUPAC name is 3-[2-bromoethyl(cyclopentyl)amino]-1-(2-methylpropyl)pyrazin-2-one.

Molecular Properties

Compound Name3-[2-bromoethyl(cyclopentyl)amino]-1-(2-methylpropyl)pyrazin-2-one
PubChem CID80668768
Molecular FormulaC15H24BrN3O
Molecular Weight342.28 g/mol
Exact Mass341.11
IUPAC Name3-[2-bromoethyl(cyclopentyl)amino]-1-(2-methylpropyl)pyrazin-2-one
SMILESCC(C)Cn1ccnc(N(CCBr)C2CCCC2)c1=O
InChIInChI=1S/C15H24BrN3O/c1-12(2)11-18-10-8-17-14(15(18)20)19(9-7-16)13-5-3-4-6-13/h8,10,12-13H,3-7,9,11H2,1-2H3
InChIKeyIWXCRFAXGNOWIO-UHFFFAOYSA-N
XLogP3.04
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[2-bromoethyl(cyclopentyl)amino]-1-(2-methylpropyl)pyrazin-2-one?
The IUPAC name of 3-[2-bromoethyl(cyclopentyl)amino]-1-(2-methylpropyl)pyrazin-2-one (CID 80668768) is 3-[2-bromoethyl(cyclopentyl)amino]-1-(2-methylpropyl)pyrazin-2-one.
What is the SMILES notation for 3-[2-bromoethyl(cyclopentyl)amino]-1-(2-methylpropyl)pyrazin-2-one?
The canonical SMILES for 3-[2-bromoethyl(cyclopentyl)amino]-1-(2-methylpropyl)pyrazin-2-one is CC(C)Cn1ccnc(N(CCBr)C2CCCC2)c1=O.
What is the InChIKey of 3-[2-bromoethyl(cyclopentyl)amino]-1-(2-methylpropyl)pyrazin-2-one?
The InChIKey is IWXCRFAXGNOWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3O/c1-12(2)11-18-10-8-17-14(15(18)20)19(9-7-16)13-5-3-4-6-13/h8,10,12-13H,3-7,9,11H2,1-2H3.
What are the key properties of 3-[2-bromoethyl(cyclopentyl)amino]-1-(2-methylpropyl)pyrazin-2-one?
3-[2-bromoethyl(cyclopentyl)amino]-1-(2-methylpropyl)pyrazin-2-one has a molecular weight of 342.28 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromoethyl(cyclopentyl)amino]-1-(2-methylpropyl)pyrazin-2-one is sourced from PubChem (CID 80668768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).