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

C24H20N4O2 — CID 91899096

IUPAC4-[[4-(2-benzylanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nccc(Nc3ccccc3Cc3ccccc3)n2)cc1
InChIInChI=1S/C24H20N4O2/c29-23(30)18-10-12-20(13-11-18)26-24-25-15-14-22(28-24)27-21-9-5-4-8-19(21)16-17-6-2-1-3-7-17/h1-15H,16H2,(H,29,30)(H2,25,26,27,28)
InChIKeySEYJAOXPGQWHKZ-UHFFFAOYSA-N
MW396.45 g/mol
LogP5.25
Rot. Bonds7

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

4-[[4-(2-benzylanilino)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 91899096) has the molecular formula C24H20N4O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 4-[[4-(2-benzylanilino)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2-benzylanilino)pyrimidin-2-yl]amino]benzoic acid
PubChem CID91899096
Molecular FormulaC24H20N4O2
Molecular Weight396.45 g/mol
Exact Mass396.16
IUPAC Name4-[[4-(2-benzylanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nccc(Nc3ccccc3Cc3ccccc3)n2)cc1
InChIInChI=1S/C24H20N4O2/c29-23(30)18-10-12-20(13-11-18)26-24-25-15-14-22(28-24)27-21-9-5-4-8-19(21)16-17-6-2-1-3-7-17/h1-15H,16H2,(H,29,30)(H2,25,26,27,28)
InChIKeySEYJAOXPGQWHKZ-UHFFFAOYSA-N
XLogP5.25
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-benzylanilino)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(2-benzylanilino)pyrimidin-2-yl]amino]benzoic acid (CID 91899096) is 4-[[4-(2-benzylanilino)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(2-benzylanilino)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(2-benzylanilino)pyrimidin-2-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2nccc(Nc3ccccc3Cc3ccccc3)n2)cc1.
What is the InChIKey of 4-[[4-(2-benzylanilino)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is SEYJAOXPGQWHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2/c29-23(30)18-10-12-20(13-11-18)26-24-25-15-14-22(28-24)27-21-9-5-4-8-19(21)16-17-6-2-1-3-7-17/h1-15H,16H2,(H,29,30)(H2,25,26,27,28).
What are the key properties of 4-[[4-(2-benzylanilino)pyrimidin-2-yl]amino]benzoic acid?
4-[[4-(2-benzylanilino)pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 396.45 g/mol, XLogP of 5.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-benzylanilino)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 91899096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).