tert-butyl 6-[(4-amino-4-oxobutyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate

C13H24N4O3 — CID 103397950

IUPACtert-butyl 6-[(4-amino-4-oxobutyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN=C(NCCCC(N)=O)C1
InChIInChI=1S/C13H24N4O3/c1-13(2,3)20-12(19)17-8-7-16-11(9-17)15-6-4-5-10(14)18/h4-9H2,1-3H3,(H2,14,18)(H,15,16)
InChIKeyBGFCWCPSIARZTB-UHFFFAOYSA-N
MW284.36 g/mol
LogP0.49
Rot. Bonds4

About tert-butyl 6-[(4-amino-4-oxobutyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate

tert-butyl 6-[(4-amino-4-oxobutyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate (PubChem CID 103397950) has the molecular formula C13H24N4O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is tert-butyl 6-[(4-amino-4-oxobutyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(4-amino-4-oxobutyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
PubChem CID103397950
Molecular FormulaC13H24N4O3
Molecular Weight284.36 g/mol
Exact Mass284.18
IUPAC Nametert-butyl 6-[(4-amino-4-oxobutyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN=C(NCCCC(N)=O)C1
InChIInChI=1S/C13H24N4O3/c1-13(2,3)20-12(19)17-8-7-16-11(9-17)15-6-4-5-10(14)18/h4-9H2,1-3H3,(H2,14,18)(H,15,16)
InChIKeyBGFCWCPSIARZTB-UHFFFAOYSA-N
XLogP0.49
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-(propylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397845
tert-butyl 6-(butan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397849
tert-butyl 6-(2-methylpropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397851
tert-butyl 6-[2-(dimethylamino)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397855
tert-butyl 6-(ethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397856
tert-butyl 6-[(2-amino-2-oxoethyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397857
tert-butyl 6-(cyclopropylmethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397858
tert-butyl 6-[2-(diethylamino)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397860
tert-butyl 6-(pentan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397863
tert-butyl 6-(butylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397869
tert-butyl 6-(pentylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397870
tert-butyl 6-(3-methylbutylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397874

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(4-amino-4-oxobutyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate?
The IUPAC name of tert-butyl 6-[(4-amino-4-oxobutyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate (CID 103397950) is tert-butyl 6-[(4-amino-4-oxobutyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-[(4-amino-4-oxobutyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-[(4-amino-4-oxobutyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate is CC(C)(C)OC(=O)N1CCN=C(NCCCC(N)=O)C1.
What is the InChIKey of tert-butyl 6-[(4-amino-4-oxobutyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate?
The InChIKey is BGFCWCPSIARZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3/c1-13(2,3)20-12(19)17-8-7-16-11(9-17)15-6-4-5-10(14)18/h4-9H2,1-3H3,(H2,14,18)(H,15,16).
What are the key properties of tert-butyl 6-[(4-amino-4-oxobutyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate?
tert-butyl 6-[(4-amino-4-oxobutyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate has a molecular weight of 284.36 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(4-amino-4-oxobutyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate is sourced from PubChem (CID 103397950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).