tert-butyl N-amino-N-[3,5-bis(2-cyanoethyl)pyrazin-2-yl]carbamate

C15H20N6O2 — CID 174798458

IUPACtert-butyl N-amino-N-[3,5-bis(2-cyanoethyl)pyrazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N(N)c1ncc(CCC#N)nc1CCC#N
InChIInChI=1S/C15H20N6O2/c1-15(2,3)23-14(22)21(18)13-12(7-5-9-17)20-11(10-19-13)6-4-8-16/h10H,4-7,18H2,1-3H3
InChIKeyQYBPQAVFOGQMEY-UHFFFAOYSA-N
MW316.37 g/mol
LogP2.00
Rot. Bonds5

About tert-butyl N-amino-N-[3,5-bis(2-cyanoethyl)pyrazin-2-yl]carbamate

tert-butyl N-amino-N-[3,5-bis(2-cyanoethyl)pyrazin-2-yl]carbamate (PubChem CID 174798458) has the molecular formula C15H20N6O2 and a molecular weight of 316.37 g/mol. Its IUPAC name is tert-butyl N-amino-N-[3,5-bis(2-cyanoethyl)pyrazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-amino-N-[3,5-bis(2-cyanoethyl)pyrazin-2-yl]carbamate
PubChem CID174798458
Molecular FormulaC15H20N6O2
Molecular Weight316.37 g/mol
Exact Mass316.16
IUPAC Nametert-butyl N-amino-N-[3,5-bis(2-cyanoethyl)pyrazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N(N)c1ncc(CCC#N)nc1CCC#N
InChIInChI=1S/C15H20N6O2/c1-15(2,3)23-14(22)21(18)13-12(7-5-9-17)20-11(10-19-13)6-4-8-16/h10H,4-7,18H2,1-3H3
InChIKeyQYBPQAVFOGQMEY-UHFFFAOYSA-N
XLogP2.00
TPSA128.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-amino-N-[3,5-bis(2-cyanoethyl)pyrazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-amino-N-[3,5-bis(2-cyanoethyl)pyrazin-2-yl]carbamate (CID 174798458) is tert-butyl N-amino-N-[3,5-bis(2-cyanoethyl)pyrazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-amino-N-[3,5-bis(2-cyanoethyl)pyrazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-amino-N-[3,5-bis(2-cyanoethyl)pyrazin-2-yl]carbamate is CC(C)(C)OC(=O)N(N)c1ncc(CCC#N)nc1CCC#N.
What is the InChIKey of tert-butyl N-amino-N-[3,5-bis(2-cyanoethyl)pyrazin-2-yl]carbamate?
The InChIKey is QYBPQAVFOGQMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2/c1-15(2,3)23-14(22)21(18)13-12(7-5-9-17)20-11(10-19-13)6-4-8-16/h10H,4-7,18H2,1-3H3.
What are the key properties of tert-butyl N-amino-N-[3,5-bis(2-cyanoethyl)pyrazin-2-yl]carbamate?
tert-butyl N-amino-N-[3,5-bis(2-cyanoethyl)pyrazin-2-yl]carbamate has a molecular weight of 316.37 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-amino-N-[3,5-bis(2-cyanoethyl)pyrazin-2-yl]carbamate is sourced from PubChem (CID 174798458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).