ethyl 1,3,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

C17H19F3N2O2S — CID 4832539

IUPACethyl 1,3,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=S)N(C)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H19F3N2O2S/c1-5-24-15(23)13-10(2)21(3)16(25)22(4)14(13)11-8-6-7-9-12(11)17(18,19)20/h6-9,14H,5H2,1-4H3
InChIKeySMCVRNDUTBKXCG-UHFFFAOYSA-N
MW372.41 g/mol
LogP3.75
Rot. Bonds3

About ethyl 1,3,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

ethyl 1,3,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (PubChem CID 4832539) has the molecular formula C17H19F3N2O2S and a molecular weight of 372.41 g/mol. Its IUPAC name is ethyl 1,3,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,3,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
PubChem CID4832539
Molecular FormulaC17H19F3N2O2S
Molecular Weight372.41 g/mol
Exact Mass372.11
IUPAC Nameethyl 1,3,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=S)N(C)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H19F3N2O2S/c1-5-24-15(23)13-10(2)21(3)16(25)22(4)14(13)11-8-6-7-9-12(11)17(18,19)20/h6-9,14H,5H2,1-4H3
InChIKeySMCVRNDUTBKXCG-UHFFFAOYSA-N
XLogP3.75
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 1,3,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-4H-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 1,3,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 1,3,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (CID 4832539) is ethyl 1,3,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1,3,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1,3,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C)C(=S)N(C)C1c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 1,3,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?
The InChIKey is SMCVRNDUTBKXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O2S/c1-5-24-15(23)13-10(2)21(3)16(25)22(4)14(13)11-8-6-7-9-12(11)17(18,19)20/h6-9,14H,5H2,1-4H3.
What are the key properties of ethyl 1,3,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?
ethyl 1,3,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate has a molecular weight of 372.41 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 4832539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).