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

C26H26N6O6 — CID 1270210

IUPAC4-[[4,6-bis(2,5-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCOc1ccc(OC)c(Nc2nc(Nc3ccc(C(=O)O)cc3)nc(Nc3cc(OC)ccc3OC)n2)c1
InChIInChI=1S/C26H26N6O6/c1-35-17-9-11-21(37-3)19(13-17)28-25-30-24(27-16-7-5-15(6-8-16)23(33)34)31-26(32-25)29-20-14-18(36-2)10-12-22(20)38-4/h5-14H,1-4H3,(H,33,34)(H3,27,28,29,30,31,32)
InChIKeyLJUDVBFWJGAKFZ-UHFFFAOYSA-N
MW518.53 g/mol
LogP4.84
Rot. Bonds11

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

4-[[4,6-bis(2,5-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 1270210) has the molecular formula C26H26N6O6 and a molecular weight of 518.53 g/mol. Its IUPAC name is 4-[[4,6-bis(2,5-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4,6-bis(2,5-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID1270210
Molecular FormulaC26H26N6O6
Molecular Weight518.53 g/mol
Exact Mass518.19
IUPAC Name4-[[4,6-bis(2,5-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCOc1ccc(OC)c(Nc2nc(Nc3ccc(C(=O)O)cc3)nc(Nc3cc(OC)ccc3OC)n2)c1
InChIInChI=1S/C26H26N6O6/c1-35-17-9-11-21(37-3)19(13-17)28-25-30-24(27-16-7-5-15(6-8-16)23(33)34)31-26(32-25)29-20-14-18(36-2)10-12-22(20)38-4/h5-14H,1-4H3,(H,33,34)(H3,27,28,29,30,31,32)
InChIKeyLJUDVBFWJGAKFZ-UHFFFAOYSA-N
XLogP4.84
TPSA148.98 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

2-chloro-6-(2,5-dimethoxyanilino)pyridine-4-carboxylic acid
CID 43166932
4-N-(2,5-dimethoxyphenyl)-2-N-(4-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930724
4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194354
6-(2,5-dimethoxyanilino)pyridine-2-carboxylic acid
CID 62254625
5-amino-6-(2,5-dimethoxyanilino)pyridine-3-carboxylic acid
CID 81447017
2,5-dimethoxy-N-(4-methylphenyl)aniline
CID 171920056
2-N-(2,5-dimethoxyphenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
CID 3959628
N-[4-(5-chloro-2-methoxyanilino)phenyl]-4-methoxybenzamide
CID 112987245
4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid
CID 70702136
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
2-(4-cyanoanilino)-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109337749

Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-bis(2,5-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4,6-bis(2,5-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoic acid (CID 1270210) is 4-[[4,6-bis(2,5-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4,6-bis(2,5-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4,6-bis(2,5-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoic acid is COc1ccc(OC)c(Nc2nc(Nc3ccc(C(=O)O)cc3)nc(Nc3cc(OC)ccc3OC)n2)c1.
What is the InChIKey of 4-[[4,6-bis(2,5-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is LJUDVBFWJGAKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O6/c1-35-17-9-11-21(37-3)19(13-17)28-25-30-24(27-16-7-5-15(6-8-16)23(33)34)31-26(32-25)29-20-14-18(36-2)10-12-22(20)38-4/h5-14H,1-4H3,(H,33,34)(H3,27,28,29,30,31,32).
What are the key properties of 4-[[4,6-bis(2,5-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoic acid?
4-[[4,6-bis(2,5-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 518.53 g/mol, XLogP of 4.84, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,6-bis(2,5-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 1270210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).