ethyl 4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoate

C13H21N3O3 — CID 64579716

IUPACethyl 4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1nccn(C(C)C)c1=O
InChIInChI=1S/C13H21N3O3/c1-4-19-11(17)6-5-7-14-12-13(18)16(10(2)3)9-8-15-12/h8-10H,4-7H2,1-3H3,(H,14,15)
InChIKeyPWDZFGMGTLFCQR-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.58
Rot. Bonds7

About ethyl 4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoate

ethyl 4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoate (PubChem CID 64579716) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is ethyl 4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoate
PubChem CID64579716
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Nameethyl 4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1nccn(C(C)C)c1=O
InChIInChI=1S/C13H21N3O3/c1-4-19-11(17)6-5-7-14-12-13(18)16(10(2)3)9-8-15-12/h8-10H,4-7H2,1-3H3,(H,14,15)
InChIKeyPWDZFGMGTLFCQR-UHFFFAOYSA-N
XLogP1.58
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl 4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoate?
The IUPAC name of ethyl 4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoate (CID 64579716) is ethyl 4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoate?
The canonical SMILES for ethyl 4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoate is CCOC(=O)CCCNc1nccn(C(C)C)c1=O.
What is the InChIKey of ethyl 4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoate?
The InChIKey is PWDZFGMGTLFCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-4-19-11(17)6-5-7-14-12-13(18)16(10(2)3)9-8-15-12/h8-10H,4-7H2,1-3H3,(H,14,15).
What are the key properties of ethyl 4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoate?
ethyl 4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoate has a molecular weight of 267.33 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoate is sourced from PubChem (CID 64579716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).