1-[3-[(3-amino-6-bromopyrazin-2-yl)amino]propyl]pyrrolidin-2-one

C11H16BrN5O — CID 86626398

IUPAC1-[3-[(3-amino-6-bromopyrazin-2-yl)amino]propyl]pyrrolidin-2-one
SMILESNc1ncc(Br)nc1NCCCN1CCCC1=O
InChIInChI=1S/C11H16BrN5O/c12-8-7-15-10(13)11(16-8)14-4-2-6-17-5-1-3-9(17)18/h7H,1-6H2,(H2,13,15)(H,14,16)
InChIKeyDQVBNJKPHOCFIT-UHFFFAOYSA-N
MW314.19 g/mol
LogP1.25
Rot. Bonds5

About 1-[3-[(3-amino-6-bromopyrazin-2-yl)amino]propyl]pyrrolidin-2-one

1-[3-[(3-amino-6-bromopyrazin-2-yl)amino]propyl]pyrrolidin-2-one (PubChem CID 86626398) has the molecular formula C11H16BrN5O and a molecular weight of 314.19 g/mol. Its IUPAC name is 1-[3-[(3-amino-6-bromopyrazin-2-yl)amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(3-amino-6-bromopyrazin-2-yl)amino]propyl]pyrrolidin-2-one
PubChem CID86626398
Molecular FormulaC11H16BrN5O
Molecular Weight314.19 g/mol
Exact Mass313.05
IUPAC Name1-[3-[(3-amino-6-bromopyrazin-2-yl)amino]propyl]pyrrolidin-2-one
SMILESNc1ncc(Br)nc1NCCCN1CCCC1=O
InChIInChI=1S/C11H16BrN5O/c12-8-7-15-10(13)11(16-8)14-4-2-6-17-5-1-3-9(17)18/h7H,1-6H2,(H2,13,15)(H,14,16)
InChIKeyDQVBNJKPHOCFIT-UHFFFAOYSA-N
XLogP1.25
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-amino-6-bromopyrazin-2-yl)amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[(3-amino-6-bromopyrazin-2-yl)amino]propyl]pyrrolidin-2-one (CID 86626398) is 1-[3-[(3-amino-6-bromopyrazin-2-yl)amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(3-amino-6-bromopyrazin-2-yl)amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[(3-amino-6-bromopyrazin-2-yl)amino]propyl]pyrrolidin-2-one is Nc1ncc(Br)nc1NCCCN1CCCC1=O.
What is the InChIKey of 1-[3-[(3-amino-6-bromopyrazin-2-yl)amino]propyl]pyrrolidin-2-one?
The InChIKey is DQVBNJKPHOCFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN5O/c12-8-7-15-10(13)11(16-8)14-4-2-6-17-5-1-3-9(17)18/h7H,1-6H2,(H2,13,15)(H,14,16).
What are the key properties of 1-[3-[(3-amino-6-bromopyrazin-2-yl)amino]propyl]pyrrolidin-2-one?
1-[3-[(3-amino-6-bromopyrazin-2-yl)amino]propyl]pyrrolidin-2-one has a molecular weight of 314.19 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-amino-6-bromopyrazin-2-yl)amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 86626398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).