ethyl 4-[(3-methylthiophen-2-yl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate

C20H18F3N3O2S — CID 46102811

IUPACethyl 4-[(3-methylthiophen-2-yl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1NCc1sccc1C
InChIInChI=1S/C20H18F3N3O2S/c1-3-28-19(27)15-10-24-17(13-4-6-14(7-5-13)20(21,22)23)26-18(15)25-11-16-12(2)8-9-29-16/h4-10H,3,11H2,1-2H3,(H,24,25,26)
InChIKeyNLHRFUGTOZUJFA-UHFFFAOYSA-N
MW421.44 g/mol
LogP5.32
Rot. Bonds6

About ethyl 4-[(3-methylthiophen-2-yl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate

ethyl 4-[(3-methylthiophen-2-yl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate (PubChem CID 46102811) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is ethyl 4-[(3-methylthiophen-2-yl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-methylthiophen-2-yl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
PubChem CID46102811
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC Nameethyl 4-[(3-methylthiophen-2-yl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1NCc1sccc1C
InChIInChI=1S/C20H18F3N3O2S/c1-3-28-19(27)15-10-24-17(13-4-6-14(7-5-13)20(21,22)23)26-18(15)25-11-16-12(2)8-9-29-16/h4-10H,3,11H2,1-2H3,(H,24,25,26)
InChIKeyNLHRFUGTOZUJFA-UHFFFAOYSA-N
XLogP5.32
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.44
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(3-methylthiophen-2-yl)methylamino]-2-[4-(trifluoromethyl)phenyl]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 4-[(3-methylthiophen-2-yl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[(3-methylthiophen-2-yl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate (CID 46102811) is ethyl 4-[(3-methylthiophen-2-yl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(3-methylthiophen-2-yl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[(3-methylthiophen-2-yl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1NCc1sccc1C.
What is the InChIKey of ethyl 4-[(3-methylthiophen-2-yl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
The InChIKey is NLHRFUGTOZUJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c1-3-28-19(27)15-10-24-17(13-4-6-14(7-5-13)20(21,22)23)26-18(15)25-11-16-12(2)8-9-29-16/h4-10H,3,11H2,1-2H3,(H,24,25,26).
What are the key properties of ethyl 4-[(3-methylthiophen-2-yl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
ethyl 4-[(3-methylthiophen-2-yl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate has a molecular weight of 421.44 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methylthiophen-2-yl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 46102811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).