1-methyl-3-(octylamino)pyrazin-2-one

C13H23N3O — CID 113337455

IUPAC1-methyl-3-(octylamino)pyrazin-2-one
SMILESCCCCCCCCNc1nccn(C)c1=O
InChIInChI=1S/C13H23N3O/c1-3-4-5-6-7-8-9-14-12-13(17)16(2)11-10-15-12/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyYJBXMXSIZJEOQG-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.55
Rot. Bonds8

About 1-methyl-3-(octylamino)pyrazin-2-one

1-methyl-3-(octylamino)pyrazin-2-one (PubChem CID 113337455) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-methyl-3-(octylamino)pyrazin-2-one.

Molecular Properties

Compound Name1-methyl-3-(octylamino)pyrazin-2-one
PubChem CID113337455
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name1-methyl-3-(octylamino)pyrazin-2-one
SMILESCCCCCCCCNc1nccn(C)c1=O
InChIInChI=1S/C13H23N3O/c1-3-4-5-6-7-8-9-14-12-13(17)16(2)11-10-15-12/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyYJBXMXSIZJEOQG-UHFFFAOYSA-N
XLogP2.55
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-methyl-3-(octylamino)pyrazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(octylamino)pyrazin-2-one?
The IUPAC name of 1-methyl-3-(octylamino)pyrazin-2-one (CID 113337455) is 1-methyl-3-(octylamino)pyrazin-2-one.
What is the SMILES notation for 1-methyl-3-(octylamino)pyrazin-2-one?
The canonical SMILES for 1-methyl-3-(octylamino)pyrazin-2-one is CCCCCCCCNc1nccn(C)c1=O.
What is the InChIKey of 1-methyl-3-(octylamino)pyrazin-2-one?
The InChIKey is YJBXMXSIZJEOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-3-4-5-6-7-8-9-14-12-13(17)16(2)11-10-15-12/h10-11H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 1-methyl-3-(octylamino)pyrazin-2-one?
1-methyl-3-(octylamino)pyrazin-2-one has a molecular weight of 237.35 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(octylamino)pyrazin-2-one is sourced from PubChem (CID 113337455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).