5-bromo-2-(pyrimidin-2-ylcarbamoylamino)benzoic acid

C12H9BrN4O3 — CID 62073329

IUPAC5-bromo-2-(pyrimidin-2-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1ncccn1)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C12H9BrN4O3/c13-7-2-3-9(8(6-7)10(18)19)16-12(20)17-11-14-4-1-5-15-11/h1-6H,(H,18,19)(H2,14,15,16,17,20)
InChIKeyLKYAFZROMJFJDK-UHFFFAOYSA-N
MW337.13 g/mol
LogP2.58
Rot. Bonds3

About 5-bromo-2-(pyrimidin-2-ylcarbamoylamino)benzoic acid

5-bromo-2-(pyrimidin-2-ylcarbamoylamino)benzoic acid (PubChem CID 62073329) has the molecular formula C12H9BrN4O3 and a molecular weight of 337.13 g/mol. Its IUPAC name is 5-bromo-2-(pyrimidin-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(pyrimidin-2-ylcarbamoylamino)benzoic acid
PubChem CID62073329
Molecular FormulaC12H9BrN4O3
Molecular Weight337.13 g/mol
Exact Mass335.99
IUPAC Name5-bromo-2-(pyrimidin-2-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1ncccn1)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C12H9BrN4O3/c13-7-2-3-9(8(6-7)10(18)19)16-12(20)17-11-14-4-1-5-15-11/h1-6H,(H,18,19)(H2,14,15,16,17,20)
InChIKeyLKYAFZROMJFJDK-UHFFFAOYSA-N
XLogP2.58
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.13
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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5-bromo-2-(carbamoylamino)benzoic acid
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5-bromo-2-(prop-2-enoylamino)benzoic acid
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5-bromo-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid
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5-bromo-2-[(3,5-dihydroxybenzoyl)amino]benzoic acid
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5-bromo-2-(furan-2-ylmethylcarbamoylamino)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(pyrimidin-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 5-bromo-2-(pyrimidin-2-ylcarbamoylamino)benzoic acid (CID 62073329) is 5-bromo-2-(pyrimidin-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 5-bromo-2-(pyrimidin-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 5-bromo-2-(pyrimidin-2-ylcarbamoylamino)benzoic acid is O=C(Nc1ncccn1)Nc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(pyrimidin-2-ylcarbamoylamino)benzoic acid?
The InChIKey is LKYAFZROMJFJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O3/c13-7-2-3-9(8(6-7)10(18)19)16-12(20)17-11-14-4-1-5-15-11/h1-6H,(H,18,19)(H2,14,15,16,17,20).
What are the key properties of 5-bromo-2-(pyrimidin-2-ylcarbamoylamino)benzoic acid?
5-bromo-2-(pyrimidin-2-ylcarbamoylamino)benzoic acid has a molecular weight of 337.13 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(pyrimidin-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 62073329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).