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

C16H31N3O2 — CID 103398284

IUPACtert-butyl 6-(5-methylhexylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCC(C)CCCCNC1=NCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H31N3O2/c1-13(2)8-6-7-9-17-14-12-19(11-10-18-14)15(20)21-16(3,4)5/h13H,6-12H2,1-5H3,(H,17,18)
InChIKeyBDRBGGVTCDTLSR-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.05
Rot. Bonds5

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

tert-butyl 6-(5-methylhexylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate (PubChem CID 103398284) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is tert-butyl 6-(5-methylhexylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(5-methylhexylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
PubChem CID103398284
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Nametert-butyl 6-(5-methylhexylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCC(C)CCCCNC1=NCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H31N3O2/c1-13(2)8-6-7-9-17-14-12-19(11-10-18-14)15(20)21-16(3,4)5/h13H,6-12H2,1-5H3,(H,17,18)
InChIKeyBDRBGGVTCDTLSR-UHFFFAOYSA-N
XLogP3.05
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-cyclopentyloxyethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398163
tert-butyl 6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398336
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-(3-methylpentan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398022
tert-butyl 6-(but-2-ynylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398347
tert-butyl 6-(2,2-dimethylheptylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398267
tert-butyl 6-(2-phenoxyethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398068
tert-butyl 6-(pent-4-en-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398353
tert-butyl 6-(1-methoxybutan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398188
tert-butyl 6-(1-ethylsulfanylpropan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398393

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(5-methylhexylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The IUPAC name of tert-butyl 6-(5-methylhexylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate (CID 103398284) is tert-butyl 6-(5-methylhexylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-(5-methylhexylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-(5-methylhexylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate is CC(C)CCCCNC1=NCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 6-(5-methylhexylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The InChIKey is BDRBGGVTCDTLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-13(2)8-6-7-9-17-14-12-19(11-10-18-14)15(20)21-16(3,4)5/h13H,6-12H2,1-5H3,(H,17,18).
What are the key properties of tert-butyl 6-(5-methylhexylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
tert-butyl 6-(5-methylhexylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate has a molecular weight of 297.44 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(5-methylhexylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate is sourced from PubChem (CID 103398284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).