butyl 5-(benzylamino)-6-bromo-3-methylpyrazine-2-carboxylate

C17H20BrN3O2 — CID 91884472

IUPACbutyl 5-(benzylamino)-6-bromo-3-methylpyrazine-2-carboxylate
SMILESCCCCOC(=O)c1nc(Br)c(NCc2ccccc2)nc1C
InChIInChI=1S/C17H20BrN3O2/c1-3-4-10-23-17(22)14-12(2)20-16(15(18)21-14)19-11-13-8-6-5-7-9-13/h5-9H,3-4,10-11H2,1-2H3,(H,19,20)
InChIKeyXRXFVHTUMDMYEZ-UHFFFAOYSA-N
MW378.27 g/mol
LogP4.12
Rot. Bonds7

About butyl 5-(benzylamino)-6-bromo-3-methylpyrazine-2-carboxylate

butyl 5-(benzylamino)-6-bromo-3-methylpyrazine-2-carboxylate (PubChem CID 91884472) has the molecular formula C17H20BrN3O2 and a molecular weight of 378.27 g/mol. Its IUPAC name is butyl 5-(benzylamino)-6-bromo-3-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Namebutyl 5-(benzylamino)-6-bromo-3-methylpyrazine-2-carboxylate
PubChem CID91884472
Molecular FormulaC17H20BrN3O2
Molecular Weight378.27 g/mol
Exact Mass377.07
IUPAC Namebutyl 5-(benzylamino)-6-bromo-3-methylpyrazine-2-carboxylate
SMILESCCCCOC(=O)c1nc(Br)c(NCc2ccccc2)nc1C
InChIInChI=1S/C17H20BrN3O2/c1-3-4-10-23-17(22)14-12(2)20-16(15(18)21-14)19-11-13-8-6-5-7-9-13/h5-9H,3-4,10-11H2,1-2H3,(H,19,20)
InChIKeyXRXFVHTUMDMYEZ-UHFFFAOYSA-N
XLogP4.12
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 3,6-bis(benzylamino)pyrazine-2,5-dicarboxylate
CID 15404215
butyl 2-(benzylcarbamoyl)benzoate
CID 2306166
2-O-butyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate
CID 91710089
2-O-benzyl 1-O-butyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686763
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
(111C)butyl benzoate
CID 11994383
butyl 1-bromo-4-hydroxy-6-phenyl-5-sulfanylidene-6H-isoquinoline-3-carboxylate
CID 174518584
butyl 3-bromopyridine-2-carboxylate
CID 107519649
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
butyl 2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzoate
CID 67912201
ethyl 3-(benzylamino)-5-methyl-1H-pyrazole-4-carboxylate
CID 852511

Frequently Asked Questions

What is the IUPAC name of butyl 5-(benzylamino)-6-bromo-3-methylpyrazine-2-carboxylate?
The IUPAC name of butyl 5-(benzylamino)-6-bromo-3-methylpyrazine-2-carboxylate (CID 91884472) is butyl 5-(benzylamino)-6-bromo-3-methylpyrazine-2-carboxylate.
What is the SMILES notation for butyl 5-(benzylamino)-6-bromo-3-methylpyrazine-2-carboxylate?
The canonical SMILES for butyl 5-(benzylamino)-6-bromo-3-methylpyrazine-2-carboxylate is CCCCOC(=O)c1nc(Br)c(NCc2ccccc2)nc1C.
What is the InChIKey of butyl 5-(benzylamino)-6-bromo-3-methylpyrazine-2-carboxylate?
The InChIKey is XRXFVHTUMDMYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O2/c1-3-4-10-23-17(22)14-12(2)20-16(15(18)21-14)19-11-13-8-6-5-7-9-13/h5-9H,3-4,10-11H2,1-2H3,(H,19,20).
What are the key properties of butyl 5-(benzylamino)-6-bromo-3-methylpyrazine-2-carboxylate?
butyl 5-(benzylamino)-6-bromo-3-methylpyrazine-2-carboxylate has a molecular weight of 378.27 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-(benzylamino)-6-bromo-3-methylpyrazine-2-carboxylate is sourced from PubChem (CID 91884472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).