ethyl 4-(4-fluoro-2-methylanilino)-2-(trifluoromethyl)pyrimidine-5-carboxylate

C15H13F4N3O2 — CID 164529846

IUPACethyl 4-(4-fluoro-2-methylanilino)-2-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(F)(F)F)nc1Nc1ccc(F)cc1C
InChIInChI=1S/C15H13F4N3O2/c1-3-24-13(23)10-7-20-14(15(17,18)19)22-12(10)21-11-5-4-9(16)6-8(11)2/h4-7H,3H2,1-2H3,(H,20,21,22)
InChIKeyZZLJOJDBNXAAEB-UHFFFAOYSA-N
MW343.28 g/mol
LogP3.86
Rot. Bonds4

About ethyl 4-(4-fluoro-2-methylanilino)-2-(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 4-(4-fluoro-2-methylanilino)-2-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 164529846) has the molecular formula C15H13F4N3O2 and a molecular weight of 343.28 g/mol. Its IUPAC name is ethyl 4-(4-fluoro-2-methylanilino)-2-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluoro-2-methylanilino)-2-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID164529846
Molecular FormulaC15H13F4N3O2
Molecular Weight343.28 g/mol
Exact Mass343.09
IUPAC Nameethyl 4-(4-fluoro-2-methylanilino)-2-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(F)(F)F)nc1Nc1ccc(F)cc1C
InChIInChI=1S/C15H13F4N3O2/c1-3-24-13(23)10-7-20-14(15(17,18)19)22-12(10)21-11-5-4-9(16)6-8(11)2/h4-7H,3H2,1-2H3,(H,20,21,22)
InChIKeyZZLJOJDBNXAAEB-UHFFFAOYSA-N
XLogP3.86
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(4-fluoro-2-methylanilino)-2-(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

Related Compounds

ethyl 2-(4-fluoro-2-methylanilino)-5-methylbenzoate
CID 155452836
ethyl 1-(2,4-difluoroanilino)isoquinoline-4-carboxylate
CID 46358297
ethyl 2-(4-fluoro-2-methylanilino)-4-methoxybenzoate
CID 155452288
ethyl 2-(4-fluoro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526425
ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(2-methylanilino)pyrimidine-5-carboxylate
CID 3839472
ethyl 2-[[5-amino-6-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19153895
ethyl 4-chloro-2-(1,1-difluoroethyl)pyrimidine-5-carboxylate
CID 172639270
ethyl 7-fluoro-2-(trifluoromethyl)quinoline-3-carboxylate
CID 169224642
ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291
ethyl 4-(4-methyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 67156451
5-chloro-2-(4-fluoro-2-methylanilino)-6-methylpyridine-3-carboxylic acid
CID 155452459
ethyl 3-amino-2-(2-chloro-5-fluoroanilino)pyridine-4-carboxylate
CID 107531011

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluoro-2-methylanilino)-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-fluoro-2-methylanilino)-2-(trifluoromethyl)pyrimidine-5-carboxylate (CID 164529846) is ethyl 4-(4-fluoro-2-methylanilino)-2-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluoro-2-methylanilino)-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-fluoro-2-methylanilino)-2-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C(F)(F)F)nc1Nc1ccc(F)cc1C.
What is the InChIKey of ethyl 4-(4-fluoro-2-methylanilino)-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is ZZLJOJDBNXAAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4N3O2/c1-3-24-13(23)10-7-20-14(15(17,18)19)22-12(10)21-11-5-4-9(16)6-8(11)2/h4-7H,3H2,1-2H3,(H,20,21,22).
What are the key properties of ethyl 4-(4-fluoro-2-methylanilino)-2-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 4-(4-fluoro-2-methylanilino)-2-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 343.28 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluoro-2-methylanilino)-2-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 164529846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).