1-tert-butyl-3-[2-(propylamino)ethoxy]pyrazin-2-one

C13H23N3O2 — CID 62928881

IUPAC1-tert-butyl-3-[2-(propylamino)ethoxy]pyrazin-2-one
SMILESCCCNCCOc1nccn(C(C)(C)C)c1=O
InChIInChI=1S/C13H23N3O2/c1-5-6-14-8-10-18-11-12(17)16(9-7-15-11)13(2,3)4/h7,9,14H,5-6,8,10H2,1-4H3
InChIKeyDSSRSFZSLNCMGC-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.38
Rot. Bonds6

About 1-tert-butyl-3-[2-(propylamino)ethoxy]pyrazin-2-one

1-tert-butyl-3-[2-(propylamino)ethoxy]pyrazin-2-one (PubChem CID 62928881) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-(propylamino)ethoxy]pyrazin-2-one.

Molecular Properties

Compound Name1-tert-butyl-3-[2-(propylamino)ethoxy]pyrazin-2-one
PubChem CID62928881
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name1-tert-butyl-3-[2-(propylamino)ethoxy]pyrazin-2-one
SMILESCCCNCCOc1nccn(C(C)(C)C)c1=O
InChIInChI=1S/C13H23N3O2/c1-5-6-14-8-10-18-11-12(17)16(9-7-15-11)13(2,3)4/h7,9,14H,5-6,8,10H2,1-4H3
InChIKeyDSSRSFZSLNCMGC-UHFFFAOYSA-N
XLogP1.38
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.38
H-Bond Donors ≤ 51
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-tert-butyl-3-[2-(propylamino)ethoxy]pyrazin-2-one?
The IUPAC name of 1-tert-butyl-3-[2-(propylamino)ethoxy]pyrazin-2-one (CID 62928881) is 1-tert-butyl-3-[2-(propylamino)ethoxy]pyrazin-2-one.
What is the SMILES notation for 1-tert-butyl-3-[2-(propylamino)ethoxy]pyrazin-2-one?
The canonical SMILES for 1-tert-butyl-3-[2-(propylamino)ethoxy]pyrazin-2-one is CCCNCCOc1nccn(C(C)(C)C)c1=O.
What is the InChIKey of 1-tert-butyl-3-[2-(propylamino)ethoxy]pyrazin-2-one?
The InChIKey is DSSRSFZSLNCMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-5-6-14-8-10-18-11-12(17)16(9-7-15-11)13(2,3)4/h7,9,14H,5-6,8,10H2,1-4H3.
What are the key properties of 1-tert-butyl-3-[2-(propylamino)ethoxy]pyrazin-2-one?
1-tert-butyl-3-[2-(propylamino)ethoxy]pyrazin-2-one has a molecular weight of 253.35 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-(propylamino)ethoxy]pyrazin-2-one is sourced from PubChem (CID 62928881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).