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

C14H27N3O2 — CID 103397870

IUPACtert-butyl 6-(pentylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCCCCCNC1=NCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H27N3O2/c1-5-6-7-8-15-12-11-17(10-9-16-12)13(18)19-14(2,3)4/h5-11H2,1-4H3,(H,15,16)
InChIKeyKQTLVNJUZHJKAS-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.42
Rot. Bonds4

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

tert-butyl 6-(pentylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate (PubChem CID 103397870) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is tert-butyl 6-(pentylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(pentylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
PubChem CID103397870
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Nametert-butyl 6-(pentylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCCCCCNC1=NCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H27N3O2/c1-5-6-7-8-15-12-11-17(10-9-16-12)13(18)19-14(2,3)4/h5-11H2,1-4H3,(H,15,16)
InChIKeyKQTLVNJUZHJKAS-UHFFFAOYSA-N
XLogP2.42
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.42
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

2-Butyl-4,5-dihydro-imidazole-1-carboxylic acid t-butyl ester
CID 21608189
tert-butyl N-(2-(4,5-dihydro-1H-imidazol-2-yl)ethyl)-N-methylcarbamate
CID 132343787
Tert-butyl 5-(methylamino)-1,2,3,6-tetrahydropyrazine-1-carboxylate hydrochloride
CID 165910008
tert-butyl 6-(2,2,2-trifluoroethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397878
tert-butyl 6-(3,3,3-trifluoropropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398141
tert-butyl 6-(2,2-difluoroethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398288
tert-butyl 6-(4,4,4-trifluorobutylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398290
tert-butyl 6-(5,5,5-trifluoropentylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398291
tert-butyl 6-(4,4,4-trifluorobutan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 105940375
tert-butyl 6-(2,2,3,3-tetrafluoropropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 106293719
tert-butyl 6-(2-fluoroethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 130504171
Tert-butyl 5-(methylamino)-1,2,3,6-tetrahydropyrazine-1-carboxylate
CID 136762902

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(pentylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The IUPAC name of tert-butyl 6-(pentylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate (CID 103397870) is tert-butyl 6-(pentylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-(pentylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-(pentylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate is CCCCCNC1=NCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 6-(pentylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The InChIKey is KQTLVNJUZHJKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-5-6-7-8-15-12-11-17(10-9-16-12)13(18)19-14(2,3)4/h5-11H2,1-4H3,(H,15,16).
What are the key properties of tert-butyl 6-(pentylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
tert-butyl 6-(pentylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate has a molecular weight of 269.39 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(pentylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate is sourced from PubChem (CID 103397870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).