5-bromo-2-[(2-methylpyrimidin-4-yl)carbamoyl]benzoic acid

C13H10BrN3O3 — CID 72947891

IUPAC5-bromo-2-[(2-methylpyrimidin-4-yl)carbamoyl]benzoic acid
SMILESCc1nccc(NC(=O)c2ccc(Br)cc2C(=O)O)n1
InChIInChI=1S/C13H10BrN3O3/c1-7-15-5-4-11(16-7)17-12(18)9-3-2-8(14)6-10(9)13(19)20/h2-6H,1H3,(H,19,20)(H,15,16,17,18)
InChIKeyXPTZYUYHLHWETQ-UHFFFAOYSA-N
MW336.15 g/mol
LogP2.50
Rot. Bonds3

About 5-bromo-2-[(2-methylpyrimidin-4-yl)carbamoyl]benzoic acid

5-bromo-2-[(2-methylpyrimidin-4-yl)carbamoyl]benzoic acid (PubChem CID 72947891) has the molecular formula C13H10BrN3O3 and a molecular weight of 336.15 g/mol. Its IUPAC name is 5-bromo-2-[(2-methylpyrimidin-4-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(2-methylpyrimidin-4-yl)carbamoyl]benzoic acid
PubChem CID72947891
Molecular FormulaC13H10BrN3O3
Molecular Weight336.15 g/mol
Exact Mass334.99
IUPAC Name5-bromo-2-[(2-methylpyrimidin-4-yl)carbamoyl]benzoic acid
SMILESCc1nccc(NC(=O)c2ccc(Br)cc2C(=O)O)n1
InChIInChI=1S/C13H10BrN3O3/c1-7-15-5-4-11(16-7)17-12(18)9-3-2-8(14)6-10(9)13(19)20/h2-6H,1H3,(H,19,20)(H,15,16,17,18)
InChIKeyXPTZYUYHLHWETQ-UHFFFAOYSA-N
XLogP2.50
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-methylpyrimidin-4-yl)carbamoyl]benzoic acid?
The IUPAC name of 5-bromo-2-[(2-methylpyrimidin-4-yl)carbamoyl]benzoic acid (CID 72947891) is 5-bromo-2-[(2-methylpyrimidin-4-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(2-methylpyrimidin-4-yl)carbamoyl]benzoic acid?
The canonical SMILES for 5-bromo-2-[(2-methylpyrimidin-4-yl)carbamoyl]benzoic acid is Cc1nccc(NC(=O)c2ccc(Br)cc2C(=O)O)n1.
What is the InChIKey of 5-bromo-2-[(2-methylpyrimidin-4-yl)carbamoyl]benzoic acid?
The InChIKey is XPTZYUYHLHWETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O3/c1-7-15-5-4-11(16-7)17-12(18)9-3-2-8(14)6-10(9)13(19)20/h2-6H,1H3,(H,19,20)(H,15,16,17,18).
What are the key properties of 5-bromo-2-[(2-methylpyrimidin-4-yl)carbamoyl]benzoic acid?
5-bromo-2-[(2-methylpyrimidin-4-yl)carbamoyl]benzoic acid has a molecular weight of 336.15 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2-methylpyrimidin-4-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 72947891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).