ethyl 2-[4-(difluoromethoxy)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylate

C15H12F5N3O3 — CID 175672928

IUPACethyl 2-[4-(difluoromethoxy)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccc(OC(F)F)cc2)nc1C(F)(F)F
InChIInChI=1S/C15H12F5N3O3/c1-2-25-12(24)10-7-21-14(23-11(10)15(18,19)20)22-8-3-5-9(6-4-8)26-13(16)17/h3-7,13H,2H2,1H3,(H,21,22,23)
InChIKeyDVQHMZTUUCUYAU-UHFFFAOYSA-N
MW377.27 g/mol
LogP4.02
Rot. Bonds6

About ethyl 2-[4-(difluoromethoxy)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 2-[4-(difluoromethoxy)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 175672928) has the molecular formula C15H12F5N3O3 and a molecular weight of 377.27 g/mol. Its IUPAC name is ethyl 2-[4-(difluoromethoxy)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(difluoromethoxy)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID175672928
Molecular FormulaC15H12F5N3O3
Molecular Weight377.27 g/mol
Exact Mass377.08
IUPAC Nameethyl 2-[4-(difluoromethoxy)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccc(OC(F)F)cc2)nc1C(F)(F)F
InChIInChI=1S/C15H12F5N3O3/c1-2-25-12(24)10-7-21-14(23-11(10)15(18,19)20)22-8-3-5-9(6-4-8)26-13(16)17/h3-7,13H,2H2,1H3,(H,21,22,23)
InChIKeyDVQHMZTUUCUYAU-UHFFFAOYSA-N
XLogP4.02
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.27
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-(difluoromethoxy)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylate 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 ethyl 2-[4-(difluoromethoxy)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4-(difluoromethoxy)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 175672928) is ethyl 2-[4-(difluoromethoxy)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-(difluoromethoxy)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4-(difluoromethoxy)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Nc2ccc(OC(F)F)cc2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[4-(difluoromethoxy)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is DVQHMZTUUCUYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F5N3O3/c1-2-25-12(24)10-7-21-14(23-11(10)15(18,19)20)22-8-3-5-9(6-4-8)26-13(16)17/h3-7,13H,2H2,1H3,(H,21,22,23).
What are the key properties of ethyl 2-[4-(difluoromethoxy)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 2-[4-(difluoromethoxy)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 377.27 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(difluoromethoxy)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 175672928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).