6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid

C12H11BrN2O4 — CID 91122856

IUPAC6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid
SMILESCC1=NC(=O)NC(c2cc(Br)ccc2O)C1C(=O)O
InChIInChI=1S/C12H11BrN2O4/c1-5-9(11(17)18)10(15-12(19)14-5)7-4-6(13)2-3-8(7)16/h2-4,9-10,16H,1H3,(H,15,19)(H,17,18)
InChIKeyAGELVNCOZJQRGL-UHFFFAOYSA-N
MW327.13 g/mol
LogP2.08
Rot. Bonds2

About 6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid

6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid (PubChem CID 91122856) has the molecular formula C12H11BrN2O4 and a molecular weight of 327.13 g/mol. Its IUPAC name is 6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid
PubChem CID91122856
Molecular FormulaC12H11BrN2O4
Molecular Weight327.13 g/mol
Exact Mass325.99
IUPAC Name6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid
SMILESCC1=NC(=O)NC(c2cc(Br)ccc2O)C1C(=O)O
InChIInChI=1S/C12H11BrN2O4/c1-5-9(11(17)18)10(15-12(19)14-5)7-4-6(13)2-3-8(7)16/h2-4,9-10,16H,1H3,(H,15,19)(H,17,18)
InChIKeyAGELVNCOZJQRGL-UHFFFAOYSA-N
XLogP2.08
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid (CID 91122856) is 6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid is CC1=NC(=O)NC(c2cc(Br)ccc2O)C1C(=O)O.
What is the InChIKey of 6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid?
The InChIKey is AGELVNCOZJQRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O4/c1-5-9(11(17)18)10(15-12(19)14-5)7-4-6(13)2-3-8(7)16/h2-4,9-10,16H,1H3,(H,15,19)(H,17,18).
What are the key properties of 6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid?
6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid has a molecular weight of 327.13 g/mol, XLogP of 2.08, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 91122856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).