2-hydroxy-5-[(6-phenylpyrimidin-4-yl)amino]benzoic acid

C17H13N3O3 — CID 16876427

IUPAC2-hydroxy-5-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
SMILESO=C(O)c1cc(Nc2cc(-c3ccccc3)ncn2)ccc1O
InChIInChI=1S/C17H13N3O3/c21-15-7-6-12(8-13(15)17(22)23)20-16-9-14(18-10-19-16)11-4-2-1-3-5-11/h1-10,21H,(H,22,23)(H,18,19,20)
InChIKeySISQTLVZUYAZHT-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.29
Rot. Bonds4

About 2-hydroxy-5-[(6-phenylpyrimidin-4-yl)amino]benzoic acid

2-hydroxy-5-[(6-phenylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 16876427) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-hydroxy-5-[(6-phenylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
PubChem CID16876427
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name2-hydroxy-5-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
SMILESO=C(O)c1cc(Nc2cc(-c3ccccc3)ncn2)ccc1O
InChIInChI=1S/C17H13N3O3/c21-15-7-6-12(8-13(15)17(22)23)20-16-9-14(18-10-19-16)11-4-2-1-3-5-11/h1-10,21H,(H,22,23)(H,18,19,20)
InChIKeySISQTLVZUYAZHT-UHFFFAOYSA-N
XLogP3.29
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-({2-[(4-Hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647252
3-({4-[(3-Hydroxyphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138013
3-({4-[(4-Hydroxy-2-methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138019
methyl 3-[[(2E)-6-methyl-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1H-pyrimidin-4-yl]amino]benzoate
CID 659638
3-[[2-(3-Carboxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 1383261
3-[[4-(3-Pyridinyl)-2-pyrimidinyl]amino]benzoic acid
CID 10039959
6-(cyclohexylamino)-N-(4-hydroxy-3-methylphenyl)pyrimidine-4-carboxamide
CID 25182624
US9617225, Example 146
CID 89978843
US9617225, Example 144
CID 89979026
US9617225, Example 127
CID 89979225
US9617225, Example 128
CID 89979438
US9617225, Example 143
CID 89980023

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(6-phenylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[(6-phenylpyrimidin-4-yl)amino]benzoic acid (CID 16876427) is 2-hydroxy-5-[(6-phenylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[(6-phenylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[(6-phenylpyrimidin-4-yl)amino]benzoic acid is O=C(O)c1cc(Nc2cc(-c3ccccc3)ncn2)ccc1O.
What is the InChIKey of 2-hydroxy-5-[(6-phenylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is SISQTLVZUYAZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c21-15-7-6-12(8-13(15)17(22)23)20-16-9-14(18-10-19-16)11-4-2-1-3-5-11/h1-10,21H,(H,22,23)(H,18,19,20).
What are the key properties of 2-hydroxy-5-[(6-phenylpyrimidin-4-yl)amino]benzoic acid?
2-hydroxy-5-[(6-phenylpyrimidin-4-yl)amino]benzoic acid has a molecular weight of 307.31 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(6-phenylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 16876427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).