1-tert-butyl-3-(3-methoxypropylamino)pyrazin-2-one

C12H21N3O2 — CID 55156219

IUPAC1-tert-butyl-3-(3-methoxypropylamino)pyrazin-2-one
SMILESCOCCCNc1nccn(C(C)(C)C)c1=O
InChIInChI=1S/C12H21N3O2/c1-12(2,3)15-8-7-14-10(11(15)16)13-6-5-9-17-4/h7-8H,5-6,9H2,1-4H3,(H,13,14)
InChIKeyDSJSHPUJXTYYMO-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.45
Rot. Bonds5

About 1-tert-butyl-3-(3-methoxypropylamino)pyrazin-2-one

1-tert-butyl-3-(3-methoxypropylamino)pyrazin-2-one (PubChem CID 55156219) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 1-tert-butyl-3-(3-methoxypropylamino)pyrazin-2-one.

Molecular Properties

Compound Name1-tert-butyl-3-(3-methoxypropylamino)pyrazin-2-one
PubChem CID55156219
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name1-tert-butyl-3-(3-methoxypropylamino)pyrazin-2-one
SMILESCOCCCNc1nccn(C(C)(C)C)c1=O
InChIInChI=1S/C12H21N3O2/c1-12(2,3)15-8-7-14-10(11(15)16)13-6-5-9-17-4/h7-8H,5-6,9H2,1-4H3,(H,13,14)
InChIKeyDSJSHPUJXTYYMO-UHFFFAOYSA-N
XLogP1.45
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.45
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-(3-methoxypropylamino)pyrazin-2-one?
The IUPAC name of 1-tert-butyl-3-(3-methoxypropylamino)pyrazin-2-one (CID 55156219) is 1-tert-butyl-3-(3-methoxypropylamino)pyrazin-2-one.
What is the SMILES notation for 1-tert-butyl-3-(3-methoxypropylamino)pyrazin-2-one?
The canonical SMILES for 1-tert-butyl-3-(3-methoxypropylamino)pyrazin-2-one is COCCCNc1nccn(C(C)(C)C)c1=O.
What is the InChIKey of 1-tert-butyl-3-(3-methoxypropylamino)pyrazin-2-one?
The InChIKey is DSJSHPUJXTYYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-12(2,3)15-8-7-14-10(11(15)16)13-6-5-9-17-4/h7-8H,5-6,9H2,1-4H3,(H,13,14).
What are the key properties of 1-tert-butyl-3-(3-methoxypropylamino)pyrazin-2-one?
1-tert-butyl-3-(3-methoxypropylamino)pyrazin-2-one has a molecular weight of 239.32 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3-methoxypropylamino)pyrazin-2-one is sourced from PubChem (CID 55156219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).