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

C18H14N4O4 — CID 1398004

IUPAC2-[[2-(2-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccnc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C18H14N4O4/c23-16(24)11-5-1-3-7-13(11)20-15-9-10-19-18(22-15)21-14-8-4-2-6-12(14)17(25)26/h1-10H,(H,23,24)(H,25,26)(H2,19,20,21,22)
InChIKeyJRXBMCCODQDYEB-UHFFFAOYSA-N
MW350.33 g/mol
LogP3.36
Rot. Bonds6

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

2-[[2-(2-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 1398004) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is 2-[[2-(2-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(2-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID1398004
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC Name2-[[2-(2-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccnc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C18H14N4O4/c23-16(24)11-5-1-3-7-13(11)20-15-9-10-19-18(22-15)21-14-8-4-2-6-12(14)17(25)26/h1-10H,(H,23,24)(H,25,26)(H2,19,20,21,22)
InChIKeyJRXBMCCODQDYEB-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

Niflumic Acid
CID 4488
Metanixin
CID 10466908
Nixylic acid
CID 71827
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
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-(Phenylamino)pyrimidin-4-yl]amino}benzamide
CID 23647253
2-[(2-Butan-2-yloxypyrimidin-4-yl)amino]benzoic acid
CID 44427133

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-(2-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid (CID 1398004) is 2-[[2-(2-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(2-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(2-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid is O=C(O)c1ccccc1Nc1ccnc(Nc2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[[2-(2-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is JRXBMCCODQDYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4/c23-16(24)11-5-1-3-7-13(11)20-15-9-10-19-18(22-15)21-14-8-4-2-6-12(14)17(25)26/h1-10H,(H,23,24)(H,25,26)(H2,19,20,21,22).
What are the key properties of 2-[[2-(2-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid?
2-[[2-(2-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 2-[[2-(2-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 1398004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).