ethyl 2-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate

C11H8F3N3O2S — CID 102972633

IUPACethyl 2-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cscn2)nc1C(F)(F)F
InChIInChI=1S/C11H8F3N3O2S/c1-2-19-10(18)6-3-15-9(7-4-20-5-16-7)17-8(6)11(12,13)14/h3-5H,2H2,1H3
InChIKeyGJLQXQCXNPLWNH-UHFFFAOYSA-N
MW303.27 g/mol
LogP2.80
Rot. Bonds3

About ethyl 2-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 2-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 102972633) has the molecular formula C11H8F3N3O2S and a molecular weight of 303.27 g/mol. Its IUPAC name is ethyl 2-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID102972633
Molecular FormulaC11H8F3N3O2S
Molecular Weight303.27 g/mol
Exact Mass303.03
IUPAC Nameethyl 2-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cscn2)nc1C(F)(F)F
InChIInChI=1S/C11H8F3N3O2S/c1-2-19-10(18)6-3-15-9(7-4-20-5-16-7)17-8(6)11(12,13)14/h3-5H,2H2,1H3
InChIKeyGJLQXQCXNPLWNH-UHFFFAOYSA-N
XLogP2.80
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 102972633) is ethyl 2-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cscn2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is GJLQXQCXNPLWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2S/c1-2-19-10(18)6-3-15-9(7-4-20-5-16-7)17-8(6)11(12,13)14/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 2-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 303.27 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 102972633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).