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

C18H17N5O5 — CID 142056685

IUPAC3-[[4-(3-hydroxy-4,5-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCOc1cc(Nc2ncnc(Nc3cccc(C(=O)O)c3)n2)cc(O)c1OC
InChIInChI=1S/C18H17N5O5/c1-27-14-8-12(7-13(24)15(14)28-2)22-18-20-9-19-17(23-18)21-11-5-3-4-10(6-11)16(25)26/h3-9,24H,1-2H3,(H,25,26)(H2,19,20,21,22,23)
InChIKeyFMSAZUGEWPLVOQ-UHFFFAOYSA-N
MW383.36 g/mol
LogP2.78
Rot. Bonds7

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

3-[[4-(3-hydroxy-4,5-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 142056685) has the molecular formula C18H17N5O5 and a molecular weight of 383.36 g/mol. Its IUPAC name is 3-[[4-(3-hydroxy-4,5-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(3-hydroxy-4,5-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID142056685
Molecular FormulaC18H17N5O5
Molecular Weight383.36 g/mol
Exact Mass383.12
IUPAC Name3-[[4-(3-hydroxy-4,5-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCOc1cc(Nc2ncnc(Nc3cccc(C(=O)O)c3)n2)cc(O)c1OC
InChIInChI=1S/C18H17N5O5/c1-27-14-8-12(7-13(24)15(14)28-2)22-18-20-9-19-17(23-18)21-11-5-3-4-10(6-11)16(25)26/h3-9,24H,1-2H3,(H,25,26)(H2,19,20,21,22,23)
InChIKeyFMSAZUGEWPLVOQ-UHFFFAOYSA-N
XLogP2.78
TPSA138.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[[4-(3-hydroxy-4,5-dimethoxyanilino)-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
2-methyl-5-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenol
CID 23535780
4-phenyl-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
CID 23536125
3-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193145
N-[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]pyrazol-3-yl]benzamide
CID 23536239
oxolan-3-yl N-[3-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]carbamate
CID 23536804
methyl 3-[[2-(3,4,5-trimethoxyanilino)imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate
CID 118725341
4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192985
4-(3-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
CID 23535998
4-N-quinolin-8-yl-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 23536693
3-[[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193141
4-chloro-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
CID 22028121

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-hydroxy-4,5-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-(3-hydroxy-4,5-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoic acid (CID 142056685) is 3-[[4-(3-hydroxy-4,5-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(3-hydroxy-4,5-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(3-hydroxy-4,5-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoic acid is COc1cc(Nc2ncnc(Nc3cccc(C(=O)O)c3)n2)cc(O)c1OC.
What is the InChIKey of 3-[[4-(3-hydroxy-4,5-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is FMSAZUGEWPLVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O5/c1-27-14-8-12(7-13(24)15(14)28-2)22-18-20-9-19-17(23-18)21-11-5-3-4-10(6-11)16(25)26/h3-9,24H,1-2H3,(H,25,26)(H2,19,20,21,22,23).
What are the key properties of 3-[[4-(3-hydroxy-4,5-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoic acid?
3-[[4-(3-hydroxy-4,5-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 383.36 g/mol, XLogP of 2.78, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-hydroxy-4,5-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 142056685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).