3-(4-methoxybutylamino)-1-propylpyrazin-2-one

C12H21N3O2 — CID 62928797

IUPAC3-(4-methoxybutylamino)-1-propylpyrazin-2-one
SMILESCCCn1ccnc(NCCCCOC)c1=O
InChIInChI=1S/C12H21N3O2/c1-3-8-15-9-7-14-11(12(15)16)13-6-4-5-10-17-2/h7,9H,3-6,8,10H2,1-2H3,(H,13,14)
InChIKeyXJTXONPHEJGFGF-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.49
Rot. Bonds8

About 3-(4-methoxybutylamino)-1-propylpyrazin-2-one

3-(4-methoxybutylamino)-1-propylpyrazin-2-one (PubChem CID 62928797) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-(4-methoxybutylamino)-1-propylpyrazin-2-one.

Molecular Properties

Compound Name3-(4-methoxybutylamino)-1-propylpyrazin-2-one
PubChem CID62928797
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name3-(4-methoxybutylamino)-1-propylpyrazin-2-one
SMILESCCCn1ccnc(NCCCCOC)c1=O
InChIInChI=1S/C12H21N3O2/c1-3-8-15-9-7-14-11(12(15)16)13-6-4-5-10-17-2/h7,9H,3-6,8,10H2,1-2H3,(H,13,14)
InChIKeyXJTXONPHEJGFGF-UHFFFAOYSA-N
XLogP1.49
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.49
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 3-(4-methoxybutylamino)-1-propylpyrazin-2-one?
The IUPAC name of 3-(4-methoxybutylamino)-1-propylpyrazin-2-one (CID 62928797) is 3-(4-methoxybutylamino)-1-propylpyrazin-2-one.
What is the SMILES notation for 3-(4-methoxybutylamino)-1-propylpyrazin-2-one?
The canonical SMILES for 3-(4-methoxybutylamino)-1-propylpyrazin-2-one is CCCn1ccnc(NCCCCOC)c1=O.
What is the InChIKey of 3-(4-methoxybutylamino)-1-propylpyrazin-2-one?
The InChIKey is XJTXONPHEJGFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-3-8-15-9-7-14-11(12(15)16)13-6-4-5-10-17-2/h7,9H,3-6,8,10H2,1-2H3,(H,13,14).
What are the key properties of 3-(4-methoxybutylamino)-1-propylpyrazin-2-one?
3-(4-methoxybutylamino)-1-propylpyrazin-2-one has a molecular weight of 239.32 g/mol, XLogP of 1.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxybutylamino)-1-propylpyrazin-2-one is sourced from PubChem (CID 62928797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).