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

C17H14N4O3 — CID 23647251

IUPAC2-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1
InChIInChI=1S/C17H14N4O3/c22-12-5-3-4-11(10-12)19-17-18-9-8-15(21-17)20-14-7-2-1-6-13(14)16(23)24/h1-10,22H,(H,23,24)(H2,18,19,20,21)
InChIKeyLYNBNVBMAGDJRW-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.37
Rot. Bonds5

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

2-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 23647251) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 2-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID23647251
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name2-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1
InChIInChI=1S/C17H14N4O3/c22-12-5-3-4-11(10-12)19-17-18-9-8-15(21-17)20-14-7-2-1-6-13(14)16(23)24/h1-10,22H,(H,23,24)(H2,18,19,20,21)
InChIKeyLYNBNVBMAGDJRW-UHFFFAOYSA-N
XLogP3.37
TPSA107.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

Lck inhibitor 2
CID 25138012
2-((2-((3-Hydroxyphenyl)amino)pyrimidin-4-yl)amino)benzamide
CID 16058637
Anthranilic acid, N-(2-anilino-4-pyrimidinyl)-
CID 55970
4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
2-[(2-Phenoxypyrimidin-4-yl)amino]benzoic acid
CID 23647245
2-[(2-Butan-2-yloxypyrimidin-4-yl)amino]benzoic acid
CID 44427133
Bisanilinopyrimidine, 3n
CID 70702127
Bisanilinopyrimidine, 4a
CID 70702132
2-(1-(6-Hydroxyquinoxalin-2-yl)piperazine-4-carboxamido)benzoic acid
CID 135401973
Anthranilic acid, N-(2-hydrazino-4-pyrimidinyl)-
CID 777798
Anthranilic acid, N-(6-(2-aminopyrimidinyl))-
CID 35750
2-({2-[(4-Carboxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 698343

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid (CID 23647251) is 2-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid is O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1.
What is the InChIKey of 2-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is LYNBNVBMAGDJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c22-12-5-3-4-11(10-12)19-17-18-9-8-15(21-17)20-14-7-2-1-6-13(14)16(23)24/h1-10,22H,(H,23,24)(H2,18,19,20,21).
What are the key properties of 2-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid?
2-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 322.32 g/mol, XLogP of 3.37, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 23647251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).