methyl 3-[[4-(4-tert-butylphenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoate

C27H26N4O4 — CID 86729981

IUPACmethyl 3-[[4-(4-tert-butylphenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(Oc3ccccc3)nc(Oc3ccc(C(C)(C)C)cc3)n2)c1
InChIInChI=1S/C27H26N4O4/c1-27(2,3)19-13-15-22(16-14-19)35-26-30-24(28-20-10-8-9-18(17-20)23(32)33-4)29-25(31-26)34-21-11-6-5-7-12-21/h5-17H,1-4H3,(H,28,29,30,31)
InChIKeyUIOOTVBRVHWUTB-UHFFFAOYSA-N
MW470.53 g/mol
LogP6.28
Rot. Bonds7

About methyl 3-[[4-(4-tert-butylphenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoate

methyl 3-[[4-(4-tert-butylphenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 86729981) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is methyl 3-[[4-(4-tert-butylphenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(4-tert-butylphenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID86729981
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Namemethyl 3-[[4-(4-tert-butylphenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(Oc3ccccc3)nc(Oc3ccc(C(C)(C)C)cc3)n2)c1
InChIInChI=1S/C27H26N4O4/c1-27(2,3)19-13-15-22(16-14-19)35-26-30-24(28-20-10-8-9-18(17-20)23(32)33-4)29-25(31-26)34-21-11-6-5-7-12-21/h5-17H,1-4H3,(H,28,29,30,31)
InChIKeyUIOOTVBRVHWUTB-UHFFFAOYSA-N
XLogP6.28
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[4-(4-tert-butylphenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-(4-cyanophenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoic acid
CID 71538731
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777
methyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate
CID 3094623
methyl 3-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930678
methyl 3-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930735
methyl 3-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112915578
methyl 3-(4-tert-butylbenzoyl)oxybenzoate
CID 4981580
methyl 3-[[4-(3-methoxycarbonylphenoxy)-6-(trinitromethyl)-1,3,5-triazin-2-yl]oxy]benzoate
CID 24859325
methyl 4-[[4-(benzylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]benzoate
CID 6958950
methyl 3-[[4-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112921355
ethyl 4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoate
CID 86729978
methyl 3-[[2-phenyl-6-(propylamino)pyrimidin-4-yl]amino]benzoate
CID 112879265

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(4-tert-butylphenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[4-(4-tert-butylphenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoate (CID 86729981) is methyl 3-[[4-(4-tert-butylphenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-(4-tert-butylphenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-(4-tert-butylphenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2nc(Oc3ccccc3)nc(Oc3ccc(C(C)(C)C)cc3)n2)c1.
What is the InChIKey of methyl 3-[[4-(4-tert-butylphenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is UIOOTVBRVHWUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-27(2,3)19-13-15-22(16-14-19)35-26-30-24(28-20-10-8-9-18(17-20)23(32)33-4)29-25(31-26)34-21-11-6-5-7-12-21/h5-17H,1-4H3,(H,28,29,30,31).
What are the key properties of methyl 3-[[4-(4-tert-butylphenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoate?
methyl 3-[[4-(4-tert-butylphenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 470.53 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(4-tert-butylphenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 86729981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).