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

C11H11ClF3N3O2 — CID 66593642

IUPACethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate;hydrochloride
SMILESCCOC(=O)C(C#N)c1nc(C)cc(C(F)(F)F)n1.Cl
InChIInChI=1S/C11H10F3N3O2.ClH/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;1H
InChIKeyXQZQZWBNJYLOMS-UHFFFAOYSA-N
MW309.68 g/mol
LogP2.40
Rot. Bonds3

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

ethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate;hydrochloride (PubChem CID 66593642) has the molecular formula C11H11ClF3N3O2 and a molecular weight of 309.68 g/mol. Its IUPAC name is ethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate;hydrochloride
PubChem CID66593642
Molecular FormulaC11H11ClF3N3O2
Molecular Weight309.68 g/mol
Exact Mass309.05
IUPAC Nameethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate;hydrochloride
SMILESCCOC(=O)C(C#N)c1nc(C)cc(C(F)(F)F)n1.Cl
InChIInChI=1S/C11H10F3N3O2.ClH/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;1H
InChIKeyXQZQZWBNJYLOMS-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
CID 66593643
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
Ethyl 2-(4-chloro-6-methylpyrimidin-2-yl)-2,2-difluoroacetate
CID 170640782
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate;hydrochloride?
The IUPAC name of ethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate;hydrochloride (CID 66593642) is ethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate;hydrochloride?
The canonical SMILES for ethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate;hydrochloride is CCOC(=O)C(C#N)c1nc(C)cc(C(F)(F)F)n1.Cl.
What is the InChIKey of ethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate;hydrochloride?
The InChIKey is XQZQZWBNJYLOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O2.ClH/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;1H.
What are the key properties of ethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate;hydrochloride?
ethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate;hydrochloride has a molecular weight of 309.68 g/mol, XLogP of 2.40, 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;hydrochloride is sourced from PubChem (CID 66593642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).