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

C15H26BrN3O — CID 80679831

IUPAC3-[2-bromoethyl(pentan-3-yl)amino]-1-(2-methylpropyl)pyrazin-2-one
SMILESCCC(CC)N(CCBr)c1nccn(CC(C)C)c1=O
InChIInChI=1S/C15H26BrN3O/c1-5-13(6-2)19(9-7-16)14-15(20)18(10-8-17-14)11-12(3)4/h8,10,12-13H,5-7,9,11H2,1-4H3
InChIKeySPHBDINQBIMNOO-UHFFFAOYSA-N
MW344.30 g/mol
LogP3.29
Rot. Bonds8

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

3-[2-bromoethyl(pentan-3-yl)amino]-1-(2-methylpropyl)pyrazin-2-one (PubChem CID 80679831) has the molecular formula C15H26BrN3O and a molecular weight of 344.30 g/mol. Its IUPAC name is 3-[2-bromoethyl(pentan-3-yl)amino]-1-(2-methylpropyl)pyrazin-2-one.

Molecular Properties

Compound Name3-[2-bromoethyl(pentan-3-yl)amino]-1-(2-methylpropyl)pyrazin-2-one
PubChem CID80679831
Molecular FormulaC15H26BrN3O
Molecular Weight344.30 g/mol
Exact Mass343.13
IUPAC Name3-[2-bromoethyl(pentan-3-yl)amino]-1-(2-methylpropyl)pyrazin-2-one
SMILESCCC(CC)N(CCBr)c1nccn(CC(C)C)c1=O
InChIInChI=1S/C15H26BrN3O/c1-5-13(6-2)19(9-7-16)14-15(20)18(10-8-17-14)11-12(3)4/h8,10,12-13H,5-7,9,11H2,1-4H3
InChIKeySPHBDINQBIMNOO-UHFFFAOYSA-N
XLogP3.29
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 53.29
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(pentan-3-yl)amino]-1-(2-methylpropyl)pyrazin-2-one?
The IUPAC name of 3-[2-bromoethyl(pentan-3-yl)amino]-1-(2-methylpropyl)pyrazin-2-one (CID 80679831) is 3-[2-bromoethyl(pentan-3-yl)amino]-1-(2-methylpropyl)pyrazin-2-one.
What is the SMILES notation for 3-[2-bromoethyl(pentan-3-yl)amino]-1-(2-methylpropyl)pyrazin-2-one?
The canonical SMILES for 3-[2-bromoethyl(pentan-3-yl)amino]-1-(2-methylpropyl)pyrazin-2-one is CCC(CC)N(CCBr)c1nccn(CC(C)C)c1=O.
What is the InChIKey of 3-[2-bromoethyl(pentan-3-yl)amino]-1-(2-methylpropyl)pyrazin-2-one?
The InChIKey is SPHBDINQBIMNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BrN3O/c1-5-13(6-2)19(9-7-16)14-15(20)18(10-8-17-14)11-12(3)4/h8,10,12-13H,5-7,9,11H2,1-4H3.
What are the key properties of 3-[2-bromoethyl(pentan-3-yl)amino]-1-(2-methylpropyl)pyrazin-2-one?
3-[2-bromoethyl(pentan-3-yl)amino]-1-(2-methylpropyl)pyrazin-2-one has a molecular weight of 344.30 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromoethyl(pentan-3-yl)amino]-1-(2-methylpropyl)pyrazin-2-one is sourced from PubChem (CID 80679831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).