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

C12H17N5O2 — CID 174798281

IUPACtert-butyl N-amino-N-[5-(2-cyanoethyl)pyrazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N(N)c1cnc(CCC#N)cn1
InChIInChI=1S/C12H17N5O2/c1-12(2,3)19-11(18)17(14)10-8-15-9(7-16-10)5-4-6-13/h7-8H,4-5,14H2,1-3H3
InChIKeyDBJBCNMHMSQIMC-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.55
Rot. Bonds3

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

tert-butyl N-amino-N-[5-(2-cyanoethyl)pyrazin-2-yl]carbamate (PubChem CID 174798281) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is tert-butyl N-amino-N-[5-(2-cyanoethyl)pyrazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-amino-N-[5-(2-cyanoethyl)pyrazin-2-yl]carbamate
PubChem CID174798281
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Nametert-butyl N-amino-N-[5-(2-cyanoethyl)pyrazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N(N)c1cnc(CCC#N)cn1
InChIInChI=1S/C12H17N5O2/c1-12(2,3)19-11(18)17(14)10-8-15-9(7-16-10)5-4-6-13/h7-8H,4-5,14H2,1-3H3
InChIKeyDBJBCNMHMSQIMC-UHFFFAOYSA-N
XLogP1.55
TPSA105.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

tert-butyl N-amino-N-[3,5-bis(2-cyanoethyl)pyrazin-2-yl]carbamate
CID 174798458
3-(5-amino-6-bromopyrazin-2-yl)propanenitrile;3-(5-aminopyrazin-2-yl)propanenitrile;tert-butyl N-[5-(bromomethyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2-cyanoethyl)pyrazin-2-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(5-methylpyrazin-2-yl)carbamate;deuterioethane;methane;5-methylpyrazin-2-amine
CID 158280324
tert-butyl N-amino-N-[5-(6-oxopiperidin-3-yl)pyrazin-2-yl]carbamate
CID 174798238
tert-butyl N-amino-N-pyrimidin-5-ylcarbamate
CID 118992220
tert-butyl N-amino-N-(3-cyano-6-cyclopropylpyrazin-2-yl)carbamate
CID 156846934
tert-butyl N-[[1-(4-cyanophenyl)imidazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 156641507
tert-butyl N-(5-amino-2-pyridinyl)-N-[2-(dimethylamino)ethyl]carbamate
CID 170324871
tert-butyl N-[(6-amino-3-pyridinyl)methyl]-N-methylcarbamate
CID 164526047
tert-butyl N-(2-cyanoethyl)-N-[9-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonyl]carbamate
CID 11305814
tert-butyl N-[6-(2-hydroxyethyl)-3-methoxypyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 170329086
tert-butyl 2-[6-(cyanomethyl)-3-pyridinyl]acetate
CID 75406742
tert-butyl N-(N-amino-4-cyanoanilino)-N-methylcarbamate
CID 131970520

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-amino-N-[5-(2-cyanoethyl)pyrazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-amino-N-[5-(2-cyanoethyl)pyrazin-2-yl]carbamate (CID 174798281) is tert-butyl N-amino-N-[5-(2-cyanoethyl)pyrazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-amino-N-[5-(2-cyanoethyl)pyrazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-amino-N-[5-(2-cyanoethyl)pyrazin-2-yl]carbamate is CC(C)(C)OC(=O)N(N)c1cnc(CCC#N)cn1.
What is the InChIKey of tert-butyl N-amino-N-[5-(2-cyanoethyl)pyrazin-2-yl]carbamate?
The InChIKey is DBJBCNMHMSQIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-12(2,3)19-11(18)17(14)10-8-15-9(7-16-10)5-4-6-13/h7-8H,4-5,14H2,1-3H3.
What are the key properties of tert-butyl N-amino-N-[5-(2-cyanoethyl)pyrazin-2-yl]carbamate?
tert-butyl N-amino-N-[5-(2-cyanoethyl)pyrazin-2-yl]carbamate has a molecular weight of 263.30 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-amino-N-[5-(2-cyanoethyl)pyrazin-2-yl]carbamate is sourced from PubChem (CID 174798281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).