ethyl 2-[5-cyano-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate;hydrochloride

C11H11ClF3N3O2 — CID 143965921

IUPACethyl 2-[5-cyano-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate;hydrochloride
SMILESCCOC(=O)Cc1nc(C)c(C#N)c(C(F)(F)F)n1.Cl
InChIInChI=1S/C11H10F3N3O2.ClH/c1-3-19-9(18)4-8-16-6(2)7(5-15)10(17-8)11(12,13)14;/h3-4H2,1-2H3;1H
InChIKeySMEVMKGRTQGLJI-UHFFFAOYSA-N
MW309.68 g/mol
LogP2.20
Rot. Bonds3

About ethyl 2-[5-cyano-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate;hydrochloride

ethyl 2-[5-cyano-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate;hydrochloride (PubChem CID 143965921) has the molecular formula C11H11ClF3N3O2 and a molecular weight of 309.68 g/mol. Its IUPAC name is ethyl 2-[5-cyano-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[5-cyano-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate;hydrochloride
PubChem CID143965921
Molecular FormulaC11H11ClF3N3O2
Molecular Weight309.68 g/mol
Exact Mass309.05
IUPAC Nameethyl 2-[5-cyano-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate;hydrochloride
SMILESCCOC(=O)Cc1nc(C)c(C#N)c(C(F)(F)F)n1.Cl
InChIInChI=1S/C11H10F3N3O2.ClH/c1-3-19-9(18)4-8-16-6(2)7(5-15)10(17-8)11(12,13)14;/h3-4H2,1-2H3;1H
InChIKeySMEVMKGRTQGLJI-UHFFFAOYSA-N
XLogP2.20
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.68
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-cyano-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate;hydrochloride?
The IUPAC name of ethyl 2-[5-cyano-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate;hydrochloride (CID 143965921) is ethyl 2-[5-cyano-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[5-cyano-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[5-cyano-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate;hydrochloride is CCOC(=O)Cc1nc(C)c(C#N)c(C(F)(F)F)n1.Cl.
What is the InChIKey of ethyl 2-[5-cyano-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate;hydrochloride?
The InChIKey is SMEVMKGRTQGLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O2.ClH/c1-3-19-9(18)4-8-16-6(2)7(5-15)10(17-8)11(12,13)14;/h3-4H2,1-2H3;1H.
What are the key properties of ethyl 2-[5-cyano-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate;hydrochloride?
ethyl 2-[5-cyano-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate;hydrochloride has a molecular weight of 309.68 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-cyano-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate;hydrochloride is sourced from PubChem (CID 143965921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).