ethyl 4-[(3,6-dimethylpyrazin-2-yl)amino]butanoate

C12H19N3O2 — CID 60634151

IUPACethyl 4-[(3,6-dimethylpyrazin-2-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1nc(C)cnc1C
InChIInChI=1S/C12H19N3O2/c1-4-17-11(16)6-5-7-13-12-10(3)14-8-9(2)15-12/h8H,4-7H2,1-3H3,(H,13,15)
InChIKeyUZJRTHCXHHZFQP-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.85
Rot. Bonds6

About ethyl 4-[(3,6-dimethylpyrazin-2-yl)amino]butanoate

ethyl 4-[(3,6-dimethylpyrazin-2-yl)amino]butanoate (PubChem CID 60634151) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is ethyl 4-[(3,6-dimethylpyrazin-2-yl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(3,6-dimethylpyrazin-2-yl)amino]butanoate
PubChem CID60634151
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Nameethyl 4-[(3,6-dimethylpyrazin-2-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1nc(C)cnc1C
InChIInChI=1S/C12H19N3O2/c1-4-17-11(16)6-5-7-13-12-10(3)14-8-9(2)15-12/h8H,4-7H2,1-3H3,(H,13,15)
InChIKeyUZJRTHCXHHZFQP-UHFFFAOYSA-N
XLogP1.85
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[(3,6-dimethylpyrazin-2-yl)amino]butanoate 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 ethyl 4-[(3,6-dimethylpyrazin-2-yl)amino]butanoate?
The IUPAC name of ethyl 4-[(3,6-dimethylpyrazin-2-yl)amino]butanoate (CID 60634151) is ethyl 4-[(3,6-dimethylpyrazin-2-yl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(3,6-dimethylpyrazin-2-yl)amino]butanoate?
The canonical SMILES for ethyl 4-[(3,6-dimethylpyrazin-2-yl)amino]butanoate is CCOC(=O)CCCNc1nc(C)cnc1C.
What is the InChIKey of ethyl 4-[(3,6-dimethylpyrazin-2-yl)amino]butanoate?
The InChIKey is UZJRTHCXHHZFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-4-17-11(16)6-5-7-13-12-10(3)14-8-9(2)15-12/h8H,4-7H2,1-3H3,(H,13,15).
What are the key properties of ethyl 4-[(3,6-dimethylpyrazin-2-yl)amino]butanoate?
ethyl 4-[(3,6-dimethylpyrazin-2-yl)amino]butanoate has a molecular weight of 237.30 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,6-dimethylpyrazin-2-yl)amino]butanoate is sourced from PubChem (CID 60634151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).