4-hydroxy-3-(pyrimidine-5-carbonylamino)benzoic acid

C12H9N3O4 — CID 107264598

IUPAC4-hydroxy-3-(pyrimidine-5-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(O)c(NC(=O)c2cncnc2)c1
InChIInChI=1S/C12H9N3O4/c16-10-2-1-7(12(18)19)3-9(10)15-11(17)8-4-13-6-14-5-8/h1-6,16H,(H,15,17)(H,18,19)
InChIKeyDHYWCVMSSJAKTK-UHFFFAOYSA-N
MW259.22 g/mol
LogP1.13
Rot. Bonds3

About 4-hydroxy-3-(pyrimidine-5-carbonylamino)benzoic acid

4-hydroxy-3-(pyrimidine-5-carbonylamino)benzoic acid (PubChem CID 107264598) has the molecular formula C12H9N3O4 and a molecular weight of 259.22 g/mol. Its IUPAC name is 4-hydroxy-3-(pyrimidine-5-carbonylamino)benzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-(pyrimidine-5-carbonylamino)benzoic acid
PubChem CID107264598
Molecular FormulaC12H9N3O4
Molecular Weight259.22 g/mol
Exact Mass259.06
IUPAC Name4-hydroxy-3-(pyrimidine-5-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(O)c(NC(=O)c2cncnc2)c1
InChIInChI=1S/C12H9N3O4/c16-10-2-1-7(12(18)19)3-9(10)15-11(17)8-4-13-6-14-5-8/h1-6,16H,(H,15,17)(H,18,19)
InChIKeyDHYWCVMSSJAKTK-UHFFFAOYSA-N
XLogP1.13
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(pyrimidine-5-carbonylamino)benzoic acid
CID 102921504
3-[(3,5-difluorobenzoyl)amino]-4-hydroxybenzoic acid
CID 107264829
3-[(3,5-dimethoxybenzoyl)amino]-4-hydroxybenzoic acid
CID 108753869
3-[(2-chloro-6-methylpyridine-4-carbonyl)amino]-4-hydroxybenzoic acid
CID 107264990
3-[(4-hydroxy-3-methylbenzoyl)amino]-4-methylbenzoic acid
CID 107674655
3-[(3-bromo-4-methylbenzoyl)amino]-4-hydroxybenzoic acid
CID 107264705
2-(pyrimidine-5-carbonylamino)benzoic acid
CID 110466857
3-[(1,5-dimethylpyrazole-4-carbonyl)amino]-4-hydroxybenzoic acid
CID 107264647
3-[(4-chloropyridine-2-carbonyl)amino]-4-hydroxybenzoic acid
CID 107264628
4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 108753851
3-[(2-benzoylbenzoyl)amino]-4-hydroxybenzoic acid
CID 108753900
4-hydroxy-3-[(4-hydroxy-2-methylbenzoyl)amino]benzoic acid
CID 107670939

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(pyrimidine-5-carbonylamino)benzoic acid?
The IUPAC name of 4-hydroxy-3-(pyrimidine-5-carbonylamino)benzoic acid (CID 107264598) is 4-hydroxy-3-(pyrimidine-5-carbonylamino)benzoic acid.
What is the SMILES notation for 4-hydroxy-3-(pyrimidine-5-carbonylamino)benzoic acid?
The canonical SMILES for 4-hydroxy-3-(pyrimidine-5-carbonylamino)benzoic acid is O=C(O)c1ccc(O)c(NC(=O)c2cncnc2)c1.
What is the InChIKey of 4-hydroxy-3-(pyrimidine-5-carbonylamino)benzoic acid?
The InChIKey is DHYWCVMSSJAKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4/c16-10-2-1-7(12(18)19)3-9(10)15-11(17)8-4-13-6-14-5-8/h1-6,16H,(H,15,17)(H,18,19).
What are the key properties of 4-hydroxy-3-(pyrimidine-5-carbonylamino)benzoic acid?
4-hydroxy-3-(pyrimidine-5-carbonylamino)benzoic acid has a molecular weight of 259.22 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(pyrimidine-5-carbonylamino)benzoic acid is sourced from PubChem (CID 107264598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).