ethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate

C11H10F3N3O2 — CID 66593643

IUPACethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate
SMILESCCOC(=O)C(C#N)c1nc(C)cc(C(F)(F)F)n1
InChIInChI=1S/C11H10F3N3O2/c1-3-19-10(18)7(5-15)9-16-6(2)4-8(17-9)11(12,13)14/h4,7H,3H2,1-2H3
InChIKeyVYFQMEJGBCTGNI-UHFFFAOYSA-N
MW273.21 g/mol
LogP1.97
Rot. Bonds3

About ethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate

ethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate (PubChem CID 66593643) has the molecular formula C11H10F3N3O2 and a molecular weight of 273.21 g/mol. Its IUPAC name is ethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate
PubChem CID66593643
Molecular FormulaC11H10F3N3O2
Molecular Weight273.21 g/mol
Exact Mass273.07
IUPAC Nameethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate
SMILESCCOC(=O)C(C#N)c1nc(C)cc(C(F)(F)F)n1
InChIInChI=1S/C11H10F3N3O2/c1-3-19-10(18)7(5-15)9-16-6(2)4-8(17-9)11(12,13)14/h4,7H,3H2,1-2H3
InChIKeyVYFQMEJGBCTGNI-UHFFFAOYSA-N
XLogP1.97
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4,6-Dimethylpyrimidin-2-yl)acetic acid
CID 19778895
Ethyl 2-(4,6-dimethylpyrimidin-2-yl)acetate
CID 2305661
Sodium 2-(4,6-dimethylpyrimidin-2-yl)acetate
CID 137703076
Ethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate hydrochloride salt
CID 66593642
Ethyl 3-(4,6-bis(trifluoromethyl)pyrimidin-2-yl)propanoate
CID 86687901
2-Cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetic acid
CID 91027313
Ethyl 2-[5-cyano-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate;hydrochloride
CID 143965921
2-Ethoxycarbonylmethyl-1,4,6-trimethylpyrimidinium iodide
CID 10882249
2-Ethoxycarbonylmethyl-1-ethyl-4,6-dimethylpyrimidinium iodide
CID 11759879
Ethyl 2-(4,6-dimethylpyrimidin-2-yl)prop-2-enoate
CID 134914810
[4,6-Bis(trifluoromethyl)pyrimidin-2-YL]acetic acid
CID 72211174
Methyl [6-methyl-4-(trifluoromethyl)pyrimidin-2-yl]carboxylate
CID 91926079

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate?
The IUPAC name of ethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate (CID 66593643) is ethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate?
The canonical SMILES for ethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate is CCOC(=O)C(C#N)c1nc(C)cc(C(F)(F)F)n1.
What is the InChIKey of ethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate?
The InChIKey is VYFQMEJGBCTGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O2/c1-3-19-10(18)7(5-15)9-16-6(2)4-8(17-9)11(12,13)14/h4,7H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate?
ethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate has a molecular weight of 273.21 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate is sourced from PubChem (CID 66593643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).