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

C25H22N6O4 — CID 90753530

IUPAC4-[[4-(4-carboxyanilino)-6-[4-(dimethylamino)phenyl]-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCN(C)c1ccc(-c2nc(Nc3ccc(C(=O)O)cc3)nc(Nc3ccc(C(=O)O)cc3)n2)cc1
InChIInChI=1S/C25H22N6O4/c1-31(2)20-13-7-15(8-14-20)21-28-24(26-18-9-3-16(4-10-18)22(32)33)30-25(29-21)27-19-11-5-17(6-12-19)23(34)35/h3-14H,1-2H3,(H,32,33)(H,34,35)(H2,26,27,28,29,30)
InChIKeyHMGLOVBBOARUTK-UHFFFAOYSA-N
MW470.49 g/mol
LogP4.49
Rot. Bonds8

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

4-[[4-(4-carboxyanilino)-6-[4-(dimethylamino)phenyl]-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 90753530) has the molecular formula C25H22N6O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is 4-[[4-(4-carboxyanilino)-6-[4-(dimethylamino)phenyl]-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(4-carboxyanilino)-6-[4-(dimethylamino)phenyl]-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID90753530
Molecular FormulaC25H22N6O4
Molecular Weight470.49 g/mol
Exact Mass470.17
IUPAC Name4-[[4-(4-carboxyanilino)-6-[4-(dimethylamino)phenyl]-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCN(C)c1ccc(-c2nc(Nc3ccc(C(=O)O)cc3)nc(Nc3ccc(C(=O)O)cc3)n2)cc1
InChIInChI=1S/C25H22N6O4/c1-31(2)20-13-7-15(8-14-20)21-28-24(26-18-9-3-16(4-10-18)22(32)33)30-25(29-21)27-19-11-5-17(6-12-19)23(34)35/h3-14H,1-2H3,(H,32,33)(H,34,35)(H2,26,27,28,29,30)
InChIKeyHMGLOVBBOARUTK-UHFFFAOYSA-N
XLogP4.49
TPSA140.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-[[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]benzoic acid
CID 53003283
tritio 4-[[4,6-bis(4-tritiooxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 59896760
CID 69397190
CID 69397190
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
2-[bis(2-hydroxypropan-2-yl)amino]propan-2-ol;4-(dimethylamino)benzoic acid
CID 174923896
1-[4-[4-(dimethylamino)anilino]phenyl]ethanone
CID 82536662
[4-[4-(dimethylamino)anilino]phenyl]-phenylmethanone
CID 11738595
4-[[4-[4-(dimethylamino)pyridin-1-ium-1-yl]-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 58895141
4-[4-(dimethylamino)anilino]-2-methylquinoline-7-carboxylic acid
CID 7138098
4-[15-[4-[[4-[4-[15-(4-carboxyphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]anilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 122207864
4-aminobenzoic acid;4-N,4-N-dimethylbenzene-1,4-diamine
CID 144734736
4-(dimethylamino)benzoic acid;ethanamine
CID 159433676

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-carboxyanilino)-6-[4-(dimethylamino)phenyl]-1,3,5-triazin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(4-carboxyanilino)-6-[4-(dimethylamino)phenyl]-1,3,5-triazin-2-yl]amino]benzoic acid (CID 90753530) is 4-[[4-(4-carboxyanilino)-6-[4-(dimethylamino)phenyl]-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(4-carboxyanilino)-6-[4-(dimethylamino)phenyl]-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(4-carboxyanilino)-6-[4-(dimethylamino)phenyl]-1,3,5-triazin-2-yl]amino]benzoic acid is CN(C)c1ccc(-c2nc(Nc3ccc(C(=O)O)cc3)nc(Nc3ccc(C(=O)O)cc3)n2)cc1.
What is the InChIKey of 4-[[4-(4-carboxyanilino)-6-[4-(dimethylamino)phenyl]-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is HMGLOVBBOARUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O4/c1-31(2)20-13-7-15(8-14-20)21-28-24(26-18-9-3-16(4-10-18)22(32)33)30-25(29-21)27-19-11-5-17(6-12-19)23(34)35/h3-14H,1-2H3,(H,32,33)(H,34,35)(H2,26,27,28,29,30).
What are the key properties of 4-[[4-(4-carboxyanilino)-6-[4-(dimethylamino)phenyl]-1,3,5-triazin-2-yl]amino]benzoic acid?
4-[[4-(4-carboxyanilino)-6-[4-(dimethylamino)phenyl]-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 470.49 g/mol, XLogP of 4.49, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-carboxyanilino)-6-[4-(dimethylamino)phenyl]-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 90753530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).