[3-bromo-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate

C17H21BrN2O4S — CID 57235929

IUPAC[3-bromo-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate
SMILESCC(C)Cc1nc(Br)c(COS(C)(=O)=O)nc1OCc1ccccc1
InChIInChI=1S/C17H21BrN2O4S/c1-12(2)9-14-17(23-10-13-7-5-4-6-8-13)20-15(16(18)19-14)11-24-25(3,21)22/h4-8,12H,9-11H2,1-3H3
InChIKeyRZKUWNWGYXWVKG-UHFFFAOYSA-N
MW429.34 g/mol
LogP3.49
Rot. Bonds8

About [3-bromo-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate

[3-bromo-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate (PubChem CID 57235929) has the molecular formula C17H21BrN2O4S and a molecular weight of 429.34 g/mol. Its IUPAC name is [3-bromo-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-bromo-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate
PubChem CID57235929
Molecular FormulaC17H21BrN2O4S
Molecular Weight429.34 g/mol
Exact Mass428.04
IUPAC Name[3-bromo-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate
SMILESCC(C)Cc1nc(Br)c(COS(C)(=O)=O)nc1OCc1ccccc1
InChIInChI=1S/C17H21BrN2O4S/c1-12(2)9-14-17(23-10-13-7-5-4-6-8-13)20-15(16(18)19-14)11-24-25(3,21)22/h4-8,12H,9-11H2,1-3H3
InChIKeyRZKUWNWGYXWVKG-UHFFFAOYSA-N
XLogP3.49
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-cyclohexyloxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate
CID 57296367
[5-(2-methylpropyl)-6-phenylmethoxy-3-propan-2-ylpyrazin-2-yl]methanol
CID 150196401
[5-(2-methylpropyl)-6-phenylmethoxy-3-propan-2-yloxypyrazin-2-yl]methanol
CID 57145342
(6-methyl-2-phenylmethoxy-4-propan-2-yloxy-3-pyridinyl)methyl methanesulfonate
CID 121440121
benzyl methanesulfonate;formaldehyde
CID 175233269
2-chloro-3-methyl-6-(2-methylpropyl)-5-phenylmethoxypyrazine;prop-1-en-1-ol
CID 174289987
5-methoxy-3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-methyl-1H-indole
CID 57161878
3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-(2-methylpropyl)-1H-indole
CID 57256783
3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-5-methyl-1H-indole
CID 57176993
(1-methyl-3-phenylmethoxy-7H-cyclopenta[c]pyridin-4-yl)methyl methanesulfonate
CID 135328659
benzyl 3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]indole-1-carboxylate
CID 10392372
1,3-dibromo-5-(2-methylpropyl)-2-phenylmethoxybenzene
CID 164892875

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate?
The IUPAC name of [3-bromo-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate (CID 57235929) is [3-bromo-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [3-bromo-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate?
The canonical SMILES for [3-bromo-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate is CC(C)Cc1nc(Br)c(COS(C)(=O)=O)nc1OCc1ccccc1.
What is the InChIKey of [3-bromo-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate?
The InChIKey is RZKUWNWGYXWVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O4S/c1-12(2)9-14-17(23-10-13-7-5-4-6-8-13)20-15(16(18)19-14)11-24-25(3,21)22/h4-8,12H,9-11H2,1-3H3.
What are the key properties of [3-bromo-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate?
[3-bromo-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate has a molecular weight of 429.34 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 57235929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).