ethyl 2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate

C15H14F3N3O3 — CID 175672903

IUPACethyl 2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccc(OC)cc2)nc1C(F)(F)F
InChIInChI=1S/C15H14F3N3O3/c1-3-24-13(22)11-8-19-14(21-12(11)15(16,17)18)20-9-4-6-10(23-2)7-5-9/h4-8H,3H2,1-2H3,(H,19,20,21)
InChIKeyQWHCMNGQDHFVCS-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.42
Rot. Bonds5

About ethyl 2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 175672903) has the molecular formula C15H14F3N3O3 and a molecular weight of 341.29 g/mol. Its IUPAC name is ethyl 2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID175672903
Molecular FormulaC15H14F3N3O3
Molecular Weight341.29 g/mol
Exact Mass341.10
IUPAC Nameethyl 2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccc(OC)cc2)nc1C(F)(F)F
InChIInChI=1S/C15H14F3N3O3/c1-3-24-13(22)11-8-19-14(21-12(11)15(16,17)18)20-9-4-6-10(23-2)7-5-9/h4-8H,3H2,1-2H3,(H,19,20,21)
InChIKeyQWHCMNGQDHFVCS-UHFFFAOYSA-N
XLogP3.42
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(4-methoxyanilino)-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-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 175672903) is ethyl 2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Nc2ccc(OC)cc2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is QWHCMNGQDHFVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O3/c1-3-24-13(22)11-8-19-14(21-12(11)15(16,17)18)20-9-4-6-10(23-2)7-5-9/h4-8H,3H2,1-2H3,(H,19,20,21).
What are the key properties of ethyl 2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 341.29 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 175672903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).