3-[[4-[2-[(4-methoxyphenyl)methylamino]benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]benzoic acid

C25H21N7O3 — CID 23535805

IUPAC3-[[4-[2-[(4-methoxyphenyl)methylamino]benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCOc1ccc(CNc2nc3ccccc3n2-c2ncnc(Nc3cccc(C(=O)O)c3)n2)cc1
InChIInChI=1S/C25H21N7O3/c1-35-19-11-9-16(10-12-19)14-26-24-30-20-7-2-3-8-21(20)32(24)25-28-15-27-23(31-25)29-18-6-4-5-17(13-18)22(33)34/h2-13,15H,14H2,1H3,(H,26,30)(H,33,34)(H,27,28,29,31)
InChIKeyPCERCOBVOLLKSI-UHFFFAOYSA-N
MW467.49 g/mol
LogP4.27
Rot. Bonds8

About 3-[[4-[2-[(4-methoxyphenyl)methylamino]benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]benzoic acid

3-[[4-[2-[(4-methoxyphenyl)methylamino]benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 23535805) has the molecular formula C25H21N7O3 and a molecular weight of 467.49 g/mol. Its IUPAC name is 3-[[4-[2-[(4-methoxyphenyl)methylamino]benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[2-[(4-methoxyphenyl)methylamino]benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID23535805
Molecular FormulaC25H21N7O3
Molecular Weight467.49 g/mol
Exact Mass467.17
IUPAC Name3-[[4-[2-[(4-methoxyphenyl)methylamino]benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCOc1ccc(CNc2nc3ccccc3n2-c2ncnc(Nc3cccc(C(=O)O)c3)n2)cc1
InChIInChI=1S/C25H21N7O3/c1-35-19-11-9-16(10-12-19)14-26-24-30-20-7-2-3-8-21(20)32(24)25-28-15-27-23(31-25)29-18-6-4-5-17(13-18)22(33)34/h2-13,15H,14H2,1H3,(H,26,30)(H,33,34)(H,27,28,29,31)
InChIKeyPCERCOBVOLLKSI-UHFFFAOYSA-N
XLogP4.27
TPSA127.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[[4-[2-[(4-methoxyphenyl)methylamino]benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]benzoic acid with MolForge

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Related Compounds

3-[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]benzoic acid
CID 23535788
5-[[4-[2-[(4-chlorophenyl)methylamino]benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]-2-methoxybenzene-1,3-diol
CID 142056761
N-benzyl-5-methoxy-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine
CID 23536718
4-[[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]methyl]benzenesulfonamide
CID 23535894
N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine
CID 23536704
methyl 3-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzoate
CID 112892481
methyl 3-[(1-phenylbenzimidazol-2-yl)amino]benzoate
CID 141343666
N-(3-fluorophenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine
CID 23536518
N-prop-2-enyl-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine
CID 23536696
3-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]benzoic acid
CID 71691164
2-[3-[[4-(2-chlorobenzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 22496137
3-[[1-[4-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]phenol
CID 54584039

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[(4-methoxyphenyl)methylamino]benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-[2-[(4-methoxyphenyl)methylamino]benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]benzoic acid (CID 23535805) is 3-[[4-[2-[(4-methoxyphenyl)methylamino]benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-[2-[(4-methoxyphenyl)methylamino]benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-[2-[(4-methoxyphenyl)methylamino]benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]benzoic acid is COc1ccc(CNc2nc3ccccc3n2-c2ncnc(Nc3cccc(C(=O)O)c3)n2)cc1.
What is the InChIKey of 3-[[4-[2-[(4-methoxyphenyl)methylamino]benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is PCERCOBVOLLKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O3/c1-35-19-11-9-16(10-12-19)14-26-24-30-20-7-2-3-8-21(20)32(24)25-28-15-27-23(31-25)29-18-6-4-5-17(13-18)22(33)34/h2-13,15H,14H2,1H3,(H,26,30)(H,33,34)(H,27,28,29,31).
What are the key properties of 3-[[4-[2-[(4-methoxyphenyl)methylamino]benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]benzoic acid?
3-[[4-[2-[(4-methoxyphenyl)methylamino]benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 467.49 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[(4-methoxyphenyl)methylamino]benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 23535805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).