tert-butyl 6-(but-2-ynylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate

C13H21N3O2 — CID 103398347

IUPACtert-butyl 6-(but-2-ynylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCC#CCNC1=NCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21N3O2/c1-5-6-7-14-11-10-16(9-8-15-11)12(17)18-13(2,3)4/h7-10H2,1-4H3,(H,14,15)
InChIKeyQRJFHZXTZGSCBC-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.25
Rot. Bonds1

About tert-butyl 6-(but-2-ynylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate

tert-butyl 6-(but-2-ynylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate (PubChem CID 103398347) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl 6-(but-2-ynylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(but-2-ynylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
PubChem CID103398347
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Nametert-butyl 6-(but-2-ynylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCC#CCNC1=NCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21N3O2/c1-5-6-7-14-11-10-16(9-8-15-11)12(17)18-13(2,3)4/h7-10H2,1-4H3,(H,14,15)
InChIKeyQRJFHZXTZGSCBC-UHFFFAOYSA-N
XLogP1.25
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-(propan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397846
tert-butyl 6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398336
tert-butyl 6-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;ethane
CID 145066707
tert-butyl 6-[(3-ethoxy-3-oxopropyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398095
tert-butyl 6-[2-(trifluoromethylsulfanyl)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 106430845
tert-butyl 6-(2,2-dimethylheptylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398267
tert-butyl 6-(5-methylhexylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398284
tert-butyl 6-(3-methylpentan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398022
tert-butyl 6-(2-cyclopentyloxyethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398163
tert-butyl 6-[(2-methylcyclohexyl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398067
tert-butyl 6-[(4-methoxyphenyl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397872
tert-butyl 6-(1,3-thiazol-5-ylmethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398410

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(but-2-ynylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The IUPAC name of tert-butyl 6-(but-2-ynylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate (CID 103398347) is tert-butyl 6-(but-2-ynylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-(but-2-ynylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-(but-2-ynylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate is CC#CCNC1=NCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 6-(but-2-ynylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The InChIKey is QRJFHZXTZGSCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-5-6-7-14-11-10-16(9-8-15-11)12(17)18-13(2,3)4/h7-10H2,1-4H3,(H,14,15).
What are the key properties of tert-butyl 6-(but-2-ynylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
tert-butyl 6-(but-2-ynylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(but-2-ynylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate is sourced from PubChem (CID 103398347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).