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

C17H14N4O3 — CID 90489120

IUPAC3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ccnc(Nc3cccc(O)c3)n2)c1
InChIInChI=1S/C17H14N4O3/c22-14-6-2-5-13(10-14)20-17-18-8-7-15(21-17)19-12-4-1-3-11(9-12)16(23)24/h1-10,22H,(H,23,24)(H2,18,19,20,21)
InChIKeyBVAMYKTYXWNRAX-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.37
Rot. Bonds5

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

3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 90489120) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID90489120
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ccnc(Nc3cccc(O)c3)n2)c1
InChIInChI=1S/C17H14N4O3/c22-14-6-2-5-13(10-14)20-17-18-8-7-15(21-17)19-12-4-1-3-11(9-12)16(23)24/h1-10,22H,(H,23,24)(H2,18,19,20,21)
InChIKeyBVAMYKTYXWNRAX-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

2-[[4-(3-carboxyanilino)pyrimidin-2-yl]amino]benzoic acid
CID 91900818
3-[[2-[4-(diethylamino)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 113193758
3-[[4-(2-bromo-5-hydroxyanilino)pyrimidin-2-yl]amino]benzamide
CID 25138016
3-[[4-(2-hydroxy-6-methylanilino)pyrimidin-2-yl]amino]benzamide
CID 25138020
3-[[4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride
CID 57392873
3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid
CID 113193723
1-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905528
1-[3-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112904442
1-[3-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905570
1-[3-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112904094
6-[[6-(3-carboxyanilino)-2-[(6-carboxynaphthalen-2-yl)amino]pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid
CID 58716209
3-[(4-aminopyrimidin-2-yl)amino]benzamide
CID 107811877

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid (CID 90489120) is 3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid is O=C(O)c1cccc(Nc2ccnc(Nc3cccc(O)c3)n2)c1.
What is the InChIKey of 3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is BVAMYKTYXWNRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c22-14-6-2-5-13(10-14)20-17-18-8-7-15(21-17)19-12-4-1-3-11(9-12)16(23)24/h1-10,22H,(H,23,24)(H2,18,19,20,21).
What are the key properties of 3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid?
3-[[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 3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 90489120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).