3-[[6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzoic acid

C23H18N4O3 — CID 113193183

IUPAC3-[[6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2cc(Nc3ccccc3Oc3ccccc3)ncn2)c1
InChIInChI=1S/C23H18N4O3/c28-23(29)16-7-6-8-17(13-16)26-21-14-22(25-15-24-21)27-19-11-4-5-12-20(19)30-18-9-2-1-3-10-18/h1-15H,(H,28,29)(H2,24,25,26,27)
InChIKeyPHIDGXSWEWVFEM-UHFFFAOYSA-N
MW398.42 g/mol
LogP5.45
Rot. Bonds7

About 3-[[6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzoic acid

3-[[6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193183) has the molecular formula C23H18N4O3 and a molecular weight of 398.42 g/mol. Its IUPAC name is 3-[[6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID113193183
Molecular FormulaC23H18N4O3
Molecular Weight398.42 g/mol
Exact Mass398.14
IUPAC Name3-[[6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2cc(Nc3ccccc3Oc3ccccc3)ncn2)c1
InChIInChI=1S/C23H18N4O3/c28-23(29)16-7-6-8-17(13-16)26-21-14-22(25-15-24-21)27-19-11-4-5-12-20(19)30-18-9-2-1-3-10-18/h1-15H,(H,28,29)(H2,24,25,26,27)
InChIKeyPHIDGXSWEWVFEM-UHFFFAOYSA-N
XLogP5.45
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.42
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193145
3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193173
3-[[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193141
3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193175
4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192985
1-[3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865643
methyl 3-[[6-(2-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865380
3-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoic acid
CID 113193062
6-N-(3-methoxyphenyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
CID 112866173
2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195056
1-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865510
(3-methylpiperidin-1-yl)-[6-(2-phenoxyanilino)pyrimidin-4-yl]methanone
CID 109355229

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzoic acid (CID 113193183) is 3-[[6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzoic acid is O=C(O)c1cccc(Nc2cc(Nc3ccccc3Oc3ccccc3)ncn2)c1.
What is the InChIKey of 3-[[6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is PHIDGXSWEWVFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3/c28-23(29)16-7-6-8-17(13-16)26-21-14-22(25-15-24-21)27-19-11-4-5-12-20(19)30-18-9-2-1-3-10-18/h1-15H,(H,28,29)(H2,24,25,26,27).
What are the key properties of 3-[[6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzoic acid?
3-[[6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 398.42 g/mol, XLogP of 5.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).