ethyl 2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate

C14H12F3N3O2S — CID 2808655

IUPACethyl 2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Sc2ccccc2N)nc1C(F)(F)F
InChIInChI=1S/C14H12F3N3O2S/c1-2-22-12(21)8-7-19-13(20-11(8)14(15,16)17)23-10-6-4-3-5-9(10)18/h3-7H,2,18H2,1H3
InChIKeyNVWIQGDEJDPWGD-UHFFFAOYSA-N
MW343.33 g/mol
LogP3.41
Rot. Bonds4

About ethyl 2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 2808655) has the molecular formula C14H12F3N3O2S and a molecular weight of 343.33 g/mol. Its IUPAC name is ethyl 2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID2808655
Molecular FormulaC14H12F3N3O2S
Molecular Weight343.33 g/mol
Exact Mass343.06
IUPAC Nameethyl 2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Sc2ccccc2N)nc1C(F)(F)F
InChIInChI=1S/C14H12F3N3O2S/c1-2-22-12(21)8-7-19-13(20-11(8)14(15,16)17)23-10-6-4-3-5-9(10)18/h3-7H,2,18H2,1H3
InChIKeyNVWIQGDEJDPWGD-UHFFFAOYSA-N
XLogP3.41
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethyl 2-(2-aminophenyl)sulfanyl-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-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 2808655) is ethyl 2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Sc2ccccc2N)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is NVWIQGDEJDPWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2S/c1-2-22-12(21)8-7-19-13(20-11(8)14(15,16)17)23-10-6-4-3-5-9(10)18/h3-7H,2,18H2,1H3.
What are the key properties of ethyl 2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 343.33 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2808655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).