tert-butyl N-[5-(bromomethyl)pyrazin-2-yl]carbamate;ethane

C12H20BrN3O2 — CID 143167789

IUPACtert-butyl N-[5-(bromomethyl)pyrazin-2-yl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)Nc1cnc(CBr)cn1
InChIInChI=1S/C10H14BrN3O2.C2H6/c1-10(2,3)16-9(15)14-8-6-12-7(4-11)5-13-8;1-2/h5-6H,4H2,1-3H3,(H,13,14,15);1-2H3
InChIKeyKPRZPHCERPDWNM-UHFFFAOYSA-N
MW318.22 g/mol
LogP3.74
Rot. Bonds2

About tert-butyl N-[5-(bromomethyl)pyrazin-2-yl]carbamate;ethane

tert-butyl N-[5-(bromomethyl)pyrazin-2-yl]carbamate;ethane (PubChem CID 143167789) has the molecular formula C12H20BrN3O2 and a molecular weight of 318.22 g/mol. Its IUPAC name is tert-butyl N-[5-(bromomethyl)pyrazin-2-yl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[5-(bromomethyl)pyrazin-2-yl]carbamate;ethane
PubChem CID143167789
Molecular FormulaC12H20BrN3O2
Molecular Weight318.22 g/mol
Exact Mass317.07
IUPAC Nametert-butyl N-[5-(bromomethyl)pyrazin-2-yl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)Nc1cnc(CBr)cn1
InChIInChI=1S/C10H14BrN3O2.C2H6/c1-10(2,3)16-9(15)14-8-6-12-7(4-11)5-13-8;1-2/h5-6H,4H2,1-3H3,(H,13,14,15);1-2H3
InChIKeyKPRZPHCERPDWNM-UHFFFAOYSA-N
XLogP3.74
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-(bromomethyl)pyrazin-2-yl]carbamate;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
tert-butyl N-[5-(2-methylsulfanylethyl)pyrazin-2-yl]carbamate
CID 118045562
tert-butyl N-pyrazin-2-ylcarbamate;ethane
CID 153338007
tert-butyl N-[5-[(5-bromo-2-pyridinyl)methylamino]-2-pyridinyl]carbamate
CID 103823822
tert-butyl N-(4,5-dimethyl-2-pyridinyl)carbamate
CID 58477930
[acetyloxy-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]methyl] acetate
CID 59295166
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylazanium
CID 42553117
tert-butyl N-[2-(bromomethyl)-3-pyridinyl]carbamate
CID 133061112
tert-butyl N-[5-[3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]carbamate
CID 175983977
tert-butyl N-[5-(2-aminoethyl)-2-pyridinyl]carbamate
CID 58882151
tert-butyl N-(5-ethyl-6-methoxypyrazin-2-yl)carbamate
CID 145226856
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(bromomethyl)pyrazin-2-yl]carbamate;ethane?
The IUPAC name of tert-butyl N-[5-(bromomethyl)pyrazin-2-yl]carbamate;ethane (CID 143167789) is tert-butyl N-[5-(bromomethyl)pyrazin-2-yl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[5-(bromomethyl)pyrazin-2-yl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[5-(bromomethyl)pyrazin-2-yl]carbamate;ethane is CC.CC(C)(C)OC(=O)Nc1cnc(CBr)cn1.
What is the InChIKey of tert-butyl N-[5-(bromomethyl)pyrazin-2-yl]carbamate;ethane?
The InChIKey is KPRZPHCERPDWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O2.C2H6/c1-10(2,3)16-9(15)14-8-6-12-7(4-11)5-13-8;1-2/h5-6H,4H2,1-3H3,(H,13,14,15);1-2H3.
What are the key properties of tert-butyl N-[5-(bromomethyl)pyrazin-2-yl]carbamate;ethane?
tert-butyl N-[5-(bromomethyl)pyrazin-2-yl]carbamate;ethane has a molecular weight of 318.22 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(bromomethyl)pyrazin-2-yl]carbamate;ethane is sourced from PubChem (CID 143167789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).