4-[[4-(4-carboxyanilino)-6-phenyl-1,3,5-triazin-2-yl]amino]benzoic acid

C23H17N5O4 — CID 164617042

IUPAC4-[[4-(4-carboxyanilino)-6-phenyl-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(Nc3ccc(C(=O)O)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C23H17N5O4/c29-20(30)15-6-10-17(11-7-15)24-22-26-19(14-4-2-1-3-5-14)27-23(28-22)25-18-12-8-16(9-13-18)21(31)32/h1-13H,(H,29,30)(H,31,32)(H2,24,25,26,27,28)
InChIKeyMCOWJROEHIVAID-UHFFFAOYSA-N
MW427.42 g/mol
LogP4.42
Rot. Bonds7

About 4-[[4-(4-carboxyanilino)-6-phenyl-1,3,5-triazin-2-yl]amino]benzoic acid

4-[[4-(4-carboxyanilino)-6-phenyl-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 164617042) has the molecular formula C23H17N5O4 and a molecular weight of 427.42 g/mol. Its IUPAC name is 4-[[4-(4-carboxyanilino)-6-phenyl-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(4-carboxyanilino)-6-phenyl-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID164617042
Molecular FormulaC23H17N5O4
Molecular Weight427.42 g/mol
Exact Mass427.13
IUPAC Name4-[[4-(4-carboxyanilino)-6-phenyl-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(Nc3ccc(C(=O)O)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C23H17N5O4/c29-20(30)15-6-10-17(11-7-15)24-22-26-19(14-4-2-1-3-5-14)27-23(28-22)25-18-12-8-16(9-13-18)21(31)32/h1-13H,(H,29,30)(H,31,32)(H2,24,25,26,27,28)
InChIKeyMCOWJROEHIVAID-UHFFFAOYSA-N
XLogP4.42
TPSA137.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-carboxyanilino)-6-phenyl-1,3,5-triazin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(4-carboxyanilino)-6-phenyl-1,3,5-triazin-2-yl]amino]benzoic acid (CID 164617042) is 4-[[4-(4-carboxyanilino)-6-phenyl-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(4-carboxyanilino)-6-phenyl-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(4-carboxyanilino)-6-phenyl-1,3,5-triazin-2-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2nc(Nc3ccc(C(=O)O)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[[4-(4-carboxyanilino)-6-phenyl-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is MCOWJROEHIVAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O4/c29-20(30)15-6-10-17(11-7-15)24-22-26-19(14-4-2-1-3-5-14)27-23(28-22)25-18-12-8-16(9-13-18)21(31)32/h1-13H,(H,29,30)(H,31,32)(H2,24,25,26,27,28).
What are the key properties of 4-[[4-(4-carboxyanilino)-6-phenyl-1,3,5-triazin-2-yl]amino]benzoic acid?
4-[[4-(4-carboxyanilino)-6-phenyl-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 427.42 g/mol, XLogP of 4.42, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-carboxyanilino)-6-phenyl-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 164617042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).