5-bromo-2-(3,4-dihydroxyphenyl)pyrimidine-4-carboxylic acid

C11H7BrN2O4 — CID 136889423

IUPAC5-bromo-2-(3,4-dihydroxyphenyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(-c2ccc(O)c(O)c2)ncc1Br
InChIInChI=1S/C11H7BrN2O4/c12-6-4-13-10(14-9(6)11(17)18)5-1-2-7(15)8(16)3-5/h1-4,15-16H,(H,17,18)
InChIKeyFRLDCWHSVGWORU-UHFFFAOYSA-N
MW311.09 g/mol
LogP2.02
Rot. Bonds2

About 5-bromo-2-(3,4-dihydroxyphenyl)pyrimidine-4-carboxylic acid

5-bromo-2-(3,4-dihydroxyphenyl)pyrimidine-4-carboxylic acid (PubChem CID 136889423) has the molecular formula C11H7BrN2O4 and a molecular weight of 311.09 g/mol. Its IUPAC name is 5-bromo-2-(3,4-dihydroxyphenyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-(3,4-dihydroxyphenyl)pyrimidine-4-carboxylic acid
PubChem CID136889423
Molecular FormulaC11H7BrN2O4
Molecular Weight311.09 g/mol
Exact Mass309.96
IUPAC Name5-bromo-2-(3,4-dihydroxyphenyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(-c2ccc(O)c(O)c2)ncc1Br
InChIInChI=1S/C11H7BrN2O4/c12-6-4-13-10(14-9(6)11(17)18)5-1-2-7(15)8(16)3-5/h1-4,15-16H,(H,17,18)
InChIKeyFRLDCWHSVGWORU-UHFFFAOYSA-N
XLogP2.02
TPSA103.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.09
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3,4-dihydroxyphenyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 5-bromo-2-(3,4-dihydroxyphenyl)pyrimidine-4-carboxylic acid (CID 136889423) is 5-bromo-2-(3,4-dihydroxyphenyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-bromo-2-(3,4-dihydroxyphenyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-bromo-2-(3,4-dihydroxyphenyl)pyrimidine-4-carboxylic acid is O=C(O)c1nc(-c2ccc(O)c(O)c2)ncc1Br.
What is the InChIKey of 5-bromo-2-(3,4-dihydroxyphenyl)pyrimidine-4-carboxylic acid?
The InChIKey is FRLDCWHSVGWORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2O4/c12-6-4-13-10(14-9(6)11(17)18)5-1-2-7(15)8(16)3-5/h1-4,15-16H,(H,17,18).
What are the key properties of 5-bromo-2-(3,4-dihydroxyphenyl)pyrimidine-4-carboxylic acid?
5-bromo-2-(3,4-dihydroxyphenyl)pyrimidine-4-carboxylic acid has a molecular weight of 311.09 g/mol, XLogP of 2.02, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3,4-dihydroxyphenyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 136889423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).