4-(2-bromoethyl)-2-methylpyrimidine-5-sulfonic acid

C7H9BrN2O3S — CID 174522982

IUPAC4-(2-bromoethyl)-2-methylpyrimidine-5-sulfonic acid
SMILESCc1ncc(S(=O)(=O)O)c(CCBr)n1
InChIInChI=1S/C7H9BrN2O3S/c1-5-9-4-7(14(11,12)13)6(10-5)2-3-8/h4H,2-3H2,1H3,(H,11,12,13)
InChIKeyIHTHNWDCKWPQJL-UHFFFAOYSA-N
MW281.13 g/mol
LogP0.97
Rot. Bonds3

About 4-(2-bromoethyl)-2-methylpyrimidine-5-sulfonic acid

4-(2-bromoethyl)-2-methylpyrimidine-5-sulfonic acid (PubChem CID 174522982) has the molecular formula C7H9BrN2O3S and a molecular weight of 281.13 g/mol. Its IUPAC name is 4-(2-bromoethyl)-2-methylpyrimidine-5-sulfonic acid.

Molecular Properties

Compound Name4-(2-bromoethyl)-2-methylpyrimidine-5-sulfonic acid
PubChem CID174522982
Molecular FormulaC7H9BrN2O3S
Molecular Weight281.13 g/mol
Exact Mass279.95
IUPAC Name4-(2-bromoethyl)-2-methylpyrimidine-5-sulfonic acid
SMILESCc1ncc(S(=O)(=O)O)c(CCBr)n1
InChIInChI=1S/C7H9BrN2O3S/c1-5-9-4-7(14(11,12)13)6(10-5)2-3-8/h4H,2-3H2,1H3,(H,11,12,13)
InChIKeyIHTHNWDCKWPQJL-UHFFFAOYSA-N
XLogP0.97
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.13
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-2-methylpyrimidine-5-sulfonic acid?
The IUPAC name of 4-(2-bromoethyl)-2-methylpyrimidine-5-sulfonic acid (CID 174522982) is 4-(2-bromoethyl)-2-methylpyrimidine-5-sulfonic acid.
What is the SMILES notation for 4-(2-bromoethyl)-2-methylpyrimidine-5-sulfonic acid?
The canonical SMILES for 4-(2-bromoethyl)-2-methylpyrimidine-5-sulfonic acid is Cc1ncc(S(=O)(=O)O)c(CCBr)n1.
What is the InChIKey of 4-(2-bromoethyl)-2-methylpyrimidine-5-sulfonic acid?
The InChIKey is IHTHNWDCKWPQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O3S/c1-5-9-4-7(14(11,12)13)6(10-5)2-3-8/h4H,2-3H2,1H3,(H,11,12,13).
What are the key properties of 4-(2-bromoethyl)-2-methylpyrimidine-5-sulfonic acid?
4-(2-bromoethyl)-2-methylpyrimidine-5-sulfonic acid has a molecular weight of 281.13 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-2-methylpyrimidine-5-sulfonic acid is sourced from PubChem (CID 174522982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).