ethyl 4-[[4-[(4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate

C28H28N4O3 — CID 58090728

IUPACethyl 4-[[4-[(4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Cc3ccc(C)cc3)nc(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C28H28N4O3/c1-4-35-27(33)22-11-13-23(14-12-22)29-28-31-25(17-20-7-5-19(2)6-8-20)30-26(32-28)18-21-9-15-24(34-3)16-10-21/h5-16H,4,17-18H2,1-3H3,(H,29,30,31,32)
InChIKeyPZPKTAZFGUYYFZ-UHFFFAOYSA-N
MW468.56 g/mol
LogP5.29
Rot. Bonds9

About ethyl 4-[[4-[(4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate

ethyl 4-[[4-[(4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 58090728) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is ethyl 4-[[4-[(4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[(4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID58090728
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Nameethyl 4-[[4-[(4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Cc3ccc(C)cc3)nc(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C28H28N4O3/c1-4-35-27(33)22-11-13-23(14-12-22)29-28-31-25(17-20-7-5-19(2)6-8-20)30-26(32-28)18-21-9-15-24(34-3)16-10-21/h5-16H,4,17-18H2,1-3H3,(H,29,30,31,32)
InChIKeyPZPKTAZFGUYYFZ-UHFFFAOYSA-N
XLogP5.29
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[4-[(4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methyl]-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

4-(5-Allyl-2-(4-methoxyphenyl)-6-methylpyrimidin-4-ylamino)benzoic acid
CID 54586993
4-[6-(4-Methoxyphenyl)-2-phenylpyrimidin-4-yl]benzamide
CID 145982633
Ethyl 4-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112866205
Ethyl 2-(4-methoxyanilino)-4-(4-methylphenyl)-6-phenylpyridine-3-carboxylate
CID 25110797
(E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 45482975
Methyl 4-[[4-(2,6-dichlorophenoxy)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate
CID 172441365
4-[[4-Phenyl-6-[2-(trifluoromethyl)phenoxy]-1,3,5-triazin-2-yl]amino]benzoic acid
CID 172456379
Benzonitrile, 4-((4-((5-acetyl-2-methoxyphenyl)methyl)-6-amino-1,3,5-triazin-2-yl)amino)-
CID 505442
US10946019, Example 32
CID 140936874
(E)-1-[4-[[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 24205905
Methyl 4-[4-[(4-fluorophenyl)methylamino]-6-[3-(2,2,2-trifluoroethoxy)anilino]-1,3,5-triazin-2-yl]benzoate
CID 58040352
Ethyl 4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
CID 58223027

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[(4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-[(4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate (CID 58090728) is ethyl 4-[[4-[(4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-[(4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-[(4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(Cc3ccc(C)cc3)nc(Cc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of ethyl 4-[[4-[(4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is PZPKTAZFGUYYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-4-35-27(33)22-11-13-23(14-12-22)29-28-31-25(17-20-7-5-19(2)6-8-20)30-26(32-28)18-21-9-15-24(34-3)16-10-21/h5-16H,4,17-18H2,1-3H3,(H,29,30,31,32).
What are the key properties of ethyl 4-[[4-[(4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate?
ethyl 4-[[4-[(4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 468.56 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[(4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 58090728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).