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

C23H18N4O2 — CID 56587962

IUPAC4-[[4-(2-phenylanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nccc(Nc3ccccc3-c3ccccc3)n2)cc1
InChIInChI=1S/C23H18N4O2/c28-22(29)17-10-12-18(13-11-17)25-23-24-15-14-21(27-23)26-20-9-5-4-8-19(20)16-6-2-1-3-7-16/h1-15H,(H,28,29)(H2,24,25,26,27)
InChIKeyRSUKUXYTJJCQKG-UHFFFAOYSA-N
MW382.42 g/mol
LogP5.33
Rot. Bonds6

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

4-[[4-(2-phenylanilino)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 56587962) has the molecular formula C23H18N4O2 and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-[[4-(2-phenylanilino)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2-phenylanilino)pyrimidin-2-yl]amino]benzoic acid
PubChem CID56587962
Molecular FormulaC23H18N4O2
Molecular Weight382.42 g/mol
Exact Mass382.14
IUPAC Name4-[[4-(2-phenylanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nccc(Nc3ccccc3-c3ccccc3)n2)cc1
InChIInChI=1S/C23H18N4O2/c28-22(29)17-10-12-18(13-11-17)25-23-24-15-14-21(27-23)26-20-9-5-4-8-19(20)16-6-2-1-3-7-16/h1-15H,(H,28,29)(H2,24,25,26,27)
InChIKeyRSUKUXYTJJCQKG-UHFFFAOYSA-N
XLogP5.33
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.42
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-phenylanilino)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(2-phenylanilino)pyrimidin-2-yl]amino]benzoic acid (CID 56587962) is 4-[[4-(2-phenylanilino)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(2-phenylanilino)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(2-phenylanilino)pyrimidin-2-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2nccc(Nc3ccccc3-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[[4-(2-phenylanilino)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is RSUKUXYTJJCQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2/c28-22(29)17-10-12-18(13-11-17)25-23-24-15-14-21(27-23)26-20-9-5-4-8-19(20)16-6-2-1-3-7-16/h1-15H,(H,28,29)(H2,24,25,26,27).
What are the key properties of 4-[[4-(2-phenylanilino)pyrimidin-2-yl]amino]benzoic acid?
4-[[4-(2-phenylanilino)pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 382.42 g/mol, XLogP of 5.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-phenylanilino)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 56587962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).