methyl 4-[[4-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoate

C20H16F3N3O3 — CID 141359206

IUPACmethyl 4-[[4-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(C)cc(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C20H16F3N3O3/c1-12-11-17(13-5-9-16(10-6-13)29-20(21,22)23)26-19(24-12)25-15-7-3-14(4-8-15)18(27)28-2/h3-11H,1-2H3,(H,24,25,26)
InChIKeyWHFGQWUTDJVKQW-UHFFFAOYSA-N
MW403.36 g/mol
LogP4.88
Rot. Bonds5

About methyl 4-[[4-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoate

methyl 4-[[4-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 141359206) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is methyl 4-[[4-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoate
PubChem CID141359206
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Namemethyl 4-[[4-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(C)cc(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C20H16F3N3O3/c1-12-11-17(13-5-9-16(10-6-13)29-20(21,22)23)26-19(24-12)25-15-7-3-14(4-8-15)18(27)28-2/h3-11H,1-2H3,(H,24,25,26)
InChIKeyWHFGQWUTDJVKQW-UHFFFAOYSA-N
XLogP4.88
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[4-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoate (CID 141359206) is methyl 4-[[4-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(C)cc(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of methyl 4-[[4-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is WHFGQWUTDJVKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c1-12-11-17(13-5-9-16(10-6-13)29-20(21,22)23)26-19(24-12)25-15-7-3-14(4-8-15)18(27)28-2/h3-11H,1-2H3,(H,24,25,26).
What are the key properties of methyl 4-[[4-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoate?
methyl 4-[[4-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoate has a molecular weight of 403.36 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 141359206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).