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

C22H18N6O2 — CID 1023730

IUPAC3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1
InChIInChI=1S/C22H18N6O2/c29-19(30)15-8-7-13-18(14-15)25-22-27-20(23-16-9-3-1-4-10-16)26-21(28-22)24-17-11-5-2-6-12-17/h1-14H,(H,29,30)(H3,23,24,25,26,27,28)
InChIKeyQLINFGQSAXACLV-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.80
Rot. Bonds7

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

3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]benzoic acid (PubChem CID 1023730) has the molecular formula C22H18N6O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]benzoic acid
PubChem CID1023730
Molecular FormulaC22H18N6O2
Molecular Weight398.43 g/mol
Exact Mass398.15
IUPAC Name3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1
InChIInChI=1S/C22H18N6O2/c29-19(30)15-8-7-13-18(14-15)25-22-27-20(23-16-9-3-1-4-10-16)26-21(28-22)24-17-11-5-2-6-12-17/h1-14H,(H,29,30)(H3,23,24,25,26,27,28)
InChIKeyQLINFGQSAXACLV-UHFFFAOYSA-N
XLogP4.80
TPSA112.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]benzoic acid?
The IUPAC name of 3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]benzoic acid (CID 1023730) is 3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]benzoic acid?
The canonical SMILES for 3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]benzoic acid is O=C(O)c1cccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1.
What is the InChIKey of 3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]benzoic acid?
The InChIKey is QLINFGQSAXACLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2/c29-19(30)15-8-7-13-18(14-15)25-22-27-20(23-16-9-3-1-4-10-16)26-21(28-22)24-17-11-5-2-6-12-17/h1-14H,(H,29,30)(H3,23,24,25,26,27,28).
What are the key properties of 3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]benzoic acid?
3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]benzoic acid has a molecular weight of 398.43 g/mol, XLogP of 4.80, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]benzoic acid is sourced from PubChem (CID 1023730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).