ethyl 2-(thiophen-2-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate

C13H11F3N2O2S — CID 102972564

IUPACethyl 2-(thiophen-2-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cc2cccs2)nc1C(F)(F)F
InChIInChI=1S/C13H11F3N2O2S/c1-2-20-12(19)9-7-17-10(6-8-4-3-5-21-8)18-11(9)13(14,15)16/h3-5,7H,2,6H2,1H3
InChIKeyZDRQYEUJMCQIAU-UHFFFAOYSA-N
MW316.30 g/mol
LogP3.32
Rot. Bonds4

About ethyl 2-(thiophen-2-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 2-(thiophen-2-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 102972564) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is ethyl 2-(thiophen-2-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(thiophen-2-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID102972564
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Nameethyl 2-(thiophen-2-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cc2cccs2)nc1C(F)(F)F
InChIInChI=1S/C13H11F3N2O2S/c1-2-20-12(19)9-7-17-10(6-8-4-3-5-21-8)18-11(9)13(14,15)16/h3-5,7H,2,6H2,1H3
InChIKeyZDRQYEUJMCQIAU-UHFFFAOYSA-N
XLogP3.32
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(thiophen-2-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(thiophen-2-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 102972564) is ethyl 2-(thiophen-2-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(thiophen-2-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(thiophen-2-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Cc2cccs2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-(thiophen-2-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is ZDRQYEUJMCQIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c1-2-20-12(19)9-7-17-10(6-8-4-3-5-21-8)18-11(9)13(14,15)16/h3-5,7H,2,6H2,1H3.
What are the key properties of ethyl 2-(thiophen-2-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 2-(thiophen-2-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 316.30 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(thiophen-2-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 102972564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).