2-[[5-bromo-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid

C17H13BrN4O3 — CID 23647272

IUPAC2-[[5-bromo-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1nc(Nc2cccc(O)c2)ncc1Br
InChIInChI=1S/C17H13BrN4O3/c18-13-9-19-17(20-10-4-3-5-11(23)8-10)22-15(13)21-14-7-2-1-6-12(14)16(24)25/h1-9,23H,(H,24,25)(H2,19,20,21,22)
InChIKeyXLRSUECDXLGZSH-UHFFFAOYSA-N
MW401.22 g/mol
LogP4.13
Rot. Bonds5

About 2-[[5-bromo-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid

2-[[5-bromo-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 23647272) has the molecular formula C17H13BrN4O3 and a molecular weight of 401.22 g/mol. Its IUPAC name is 2-[[5-bromo-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[5-bromo-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID23647272
Molecular FormulaC17H13BrN4O3
Molecular Weight401.22 g/mol
Exact Mass400.02
IUPAC Name2-[[5-bromo-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1nc(Nc2cccc(O)c2)ncc1Br
InChIInChI=1S/C17H13BrN4O3/c18-13-9-19-17(20-10-4-3-5-11(23)8-10)22-15(13)21-14-7-2-1-6-12(14)16(24)25/h1-9,23H,(H,24,25)(H2,19,20,21,22)
InChIKeyXLRSUECDXLGZSH-UHFFFAOYSA-N
XLogP4.13
TPSA107.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.22
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[5-bromo-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid (CID 23647272) is 2-[[5-bromo-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[5-bromo-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[5-bromo-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid is O=C(O)c1ccccc1Nc1nc(Nc2cccc(O)c2)ncc1Br.
What is the InChIKey of 2-[[5-bromo-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is XLRSUECDXLGZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O3/c18-13-9-19-17(20-10-4-3-5-11(23)8-10)22-15(13)21-14-7-2-1-6-12(14)16(24)25/h1-9,23H,(H,24,25)(H2,19,20,21,22).
What are the key properties of 2-[[5-bromo-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid?
2-[[5-bromo-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 401.22 g/mol, XLogP of 4.13, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 23647272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).