2-bromo-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]butanamide

C11H16BrN3O — CID 62846111

IUPAC2-bromo-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]butanamide
SMILESCc1cnc(CNC(=O)C(Br)C(C)C)cn1
InChIInChI=1S/C11H16BrN3O/c1-7(2)10(12)11(16)15-6-9-5-13-8(3)4-14-9/h4-5,7,10H,6H2,1-3H3,(H,15,16)
InChIKeyQHKOPFSEUBGXKD-UHFFFAOYSA-N
MW286.17 g/mol
LogP1.82
Rot. Bonds4

About 2-bromo-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]butanamide

2-bromo-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]butanamide (PubChem CID 62846111) has the molecular formula C11H16BrN3O and a molecular weight of 286.17 g/mol. Its IUPAC name is 2-bromo-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]butanamide.

Molecular Properties

Compound Name2-bromo-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]butanamide
PubChem CID62846111
Molecular FormulaC11H16BrN3O
Molecular Weight286.17 g/mol
Exact Mass285.05
IUPAC Name2-bromo-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]butanamide
SMILESCc1cnc(CNC(=O)C(Br)C(C)C)cn1
InChIInChI=1S/C11H16BrN3O/c1-7(2)10(12)11(16)15-6-9-5-13-8(3)4-14-9/h4-5,7,10H,6H2,1-3H3,(H,15,16)
InChIKeyQHKOPFSEUBGXKD-UHFFFAOYSA-N
XLogP1.82
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]butanamide?
The IUPAC name of 2-bromo-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]butanamide (CID 62846111) is 2-bromo-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]butanamide.
What is the SMILES notation for 2-bromo-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]butanamide?
The canonical SMILES for 2-bromo-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]butanamide is Cc1cnc(CNC(=O)C(Br)C(C)C)cn1.
What is the InChIKey of 2-bromo-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]butanamide?
The InChIKey is QHKOPFSEUBGXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O/c1-7(2)10(12)11(16)15-6-9-5-13-8(3)4-14-9/h4-5,7,10H,6H2,1-3H3,(H,15,16).
What are the key properties of 2-bromo-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]butanamide?
2-bromo-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]butanamide has a molecular weight of 286.17 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]butanamide is sourced from PubChem (CID 62846111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).