6-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]hexanoic acid

C13H21N3O3 — CID 55156016

IUPAC6-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]hexanoic acid
SMILESCC(C)n1ccnc(NCCCCCC(=O)O)c1=O
InChIInChI=1S/C13H21N3O3/c1-10(2)16-9-8-15-12(13(16)19)14-7-5-3-4-6-11(17)18/h8-10H,3-7H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyWRMZZNIMIXUXKX-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.88
Rot. Bonds8

About 6-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]hexanoic acid

6-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]hexanoic acid (PubChem CID 55156016) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 6-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]hexanoic acid
PubChem CID55156016
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name6-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]hexanoic acid
SMILESCC(C)n1ccnc(NCCCCCC(=O)O)c1=O
InChIInChI=1S/C13H21N3O3/c1-10(2)16-9-8-15-12(13(16)19)14-7-5-3-4-6-11(17)18/h8-10H,3-7H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyWRMZZNIMIXUXKX-UHFFFAOYSA-N
XLogP1.88
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.88
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 6-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]hexanoic acid?
The IUPAC name of 6-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]hexanoic acid (CID 55156016) is 6-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]hexanoic acid.
What is the SMILES notation for 6-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]hexanoic acid?
The canonical SMILES for 6-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]hexanoic acid is CC(C)n1ccnc(NCCCCCC(=O)O)c1=O.
What is the InChIKey of 6-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]hexanoic acid?
The InChIKey is WRMZZNIMIXUXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-10(2)16-9-8-15-12(13(16)19)14-7-5-3-4-6-11(17)18/h8-10H,3-7H2,1-2H3,(H,14,15)(H,17,18).
What are the key properties of 6-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]hexanoic acid?
6-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]hexanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]hexanoic acid is sourced from PubChem (CID 55156016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).