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

C18H14N4O4 — CID 779302

IUPAC4-[[2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ccnc(Nc3ccc(C(=O)O)cc3)n2)cc1
InChIInChI=1S/C18H14N4O4/c23-16(24)11-1-5-13(6-2-11)20-15-9-10-19-18(22-15)21-14-7-3-12(4-8-14)17(25)26/h1-10H,(H,23,24)(H,25,26)(H2,19,20,21,22)
InChIKeyPZRUXYWYONKHDD-UHFFFAOYSA-N
MW350.33 g/mol
LogP3.36
Rot. Bonds6

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

4-[[2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 779302) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is 4-[[2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID779302
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC Name4-[[2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ccnc(Nc3ccc(C(=O)O)cc3)n2)cc1
InChIInChI=1S/C18H14N4O4/c23-16(24)11-1-5-13(6-2-11)20-15-9-10-19-18(22-15)21-14-7-3-12(4-8-14)17(25)26/h1-10H,(H,23,24)(H,25,26)(H2,19,20,21,22)
InChIKeyPZRUXYWYONKHDD-UHFFFAOYSA-N
XLogP3.36
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-({7-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)benzoic acid
CID 23646627
4-({4-[(2-Chlorophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid
CID 56587959
4-({4-[(2-Chlorophenyl)amino]-5-Fluoropyrimidin-2-Yl}amino)benzoic Acid
CID 56587966
2-((2-((3-Hydroxyphenyl)amino)pyrimidin-4-yl)amino)benzamide
CID 16058637
4-[(2-Amino-6-methyl-4-pyrimidinyl)amino]benzoic acid
CID 618348
Anthranilic acid, N-(2-anilino-4-pyrimidinyl)-
CID 55970
4-(2-(2,4,6-Triaminopyrimidin-5-yl)diazen-1-yl)benzoic acid
CID 17893
4-({5-Bromo-4-[(4-methoxyphenyl)amino]pyrimidin-2-yl}amino)benzoic acid
CID 10321590
2-[(2-Butan-2-yloxypyrimidin-4-yl)amino]benzoic acid
CID 44427133
Bisanilinopyrimidine, 3n
CID 70702127
Bisanilinopyrimidine, 4a
CID 70702132
3-[6-[2-(2,4-Difluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid
CID 11717959

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid (CID 779302) is 4-[[2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2ccnc(Nc3ccc(C(=O)O)cc3)n2)cc1.
What is the InChIKey of 4-[[2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is PZRUXYWYONKHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4/c23-16(24)11-1-5-13(6-2-11)20-15-9-10-19-18(22-15)21-14-7-3-12(4-8-14)17(25)26/h1-10H,(H,23,24)(H,25,26)(H2,19,20,21,22).
What are the key properties of 4-[[2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid?
4-[[2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 350.33 g/mol, XLogP of 3.36, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 779302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).