Basic information
- Standard SMILES
CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(SCCN(CC)CC)=NC1c1ccc(C#N)cc1- InChIKey
FSIUBXJNKPCOCY-UHFFFAOYSA-N- Molecular formula
- C28H31F3N4O2S
- Average molar mass
- 544.6 g/mol
Names & identifiers
- Preferred name
- Ethyl 4-(4-cyanophenyl)-2-{[2-(diethylamino)ethyl]sulfanyl}-6-methyl-1-[3-(trifluoromethyl)phenyl]-1,4-dihydro-5-pyrimidinecarboxylate
- IUPAC
- ethyl 4-(4-cyanophenyl)-2-[2-(diethylamino)ethylsulfanyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
Names & synonyms
Ethyl 4-(4-cyanophenyl)-2-{[2-(diethylamino)ethyl]sulfanyl}-6-methyl-1-[3-(trifluoromethyl)phenyl]-1,4-dihydro-5-pyrimidinecarboxylateSCHEMBL2678484Ethyl 4-(4-cyanophenyl)-2-{[2-(diethylamino)ethyl]sulfanyl}-6-methyl-1-[3-(tri-fluoromethyl)phenyl]-1,4dihydro-5-pyrimidinecarboxylate
Database identifiers
- PubChem CID
- 57762467
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 94.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 11
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 917
Related reactions
3 records
Compound notes
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