ethyl 2-cyano-2-(4,6-dimethylpyrimidin-2-yl)acetate

C11H13N3O2 — CID 12915491

IUPACethyl 2-cyano-2-(4,6-dimethylpyrimidin-2-yl)acetate
SMILESCCOC(=O)C(C#N)c1nc(C)cc(C)n1
InChIInChI=1S/C11H13N3O2/c1-4-16-11(15)9(6-12)10-13-7(2)5-8(3)14-10/h5,9H,4H2,1-3H3
InChIKeyOEXXWEVRDHHDII-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.26
Rot. Bonds3

About ethyl 2-cyano-2-(4,6-dimethylpyrimidin-2-yl)acetate

ethyl 2-cyano-2-(4,6-dimethylpyrimidin-2-yl)acetate (PubChem CID 12915491) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl 2-cyano-2-(4,6-dimethylpyrimidin-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(4,6-dimethylpyrimidin-2-yl)acetate
PubChem CID12915491
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Nameethyl 2-cyano-2-(4,6-dimethylpyrimidin-2-yl)acetate
SMILESCCOC(=O)C(C#N)c1nc(C)cc(C)n1
InChIInChI=1S/C11H13N3O2/c1-4-16-11(15)9(6-12)10-13-7(2)5-8(3)14-10/h5,9H,4H2,1-3H3
InChIKeyOEXXWEVRDHHDII-UHFFFAOYSA-N
XLogP1.26
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-cyano-2-(4,6-diethoxypyrimidin-2-yl)acetate
CID 67960619
ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate
CID 13004220
ethyl 2-cyano-2-(6-methoxynaphthalen-2-yl)acetate
CID 135011770
ethyl 2-cyano-2-naphthalen-1-ylacetate
CID 11031963
diethyl 2-(2,6-dimethyl-4-pyridinyl)propanedioate
CID 175006803
ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86312949
ethyl (2S)-2-cyano-2-pyridin-3-ylacetate
CID 86324961
ethyl (2R)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86309605
diethyl 2-(4-methoxy-6-methylpyrimidin-2-yl)propanedioate
CID 104573497
3-[6-(2,2-difluoroethoxy)-2-pyridinyl]-2-(4,6-dimethylpyrimidin-2-yl)-3-oxopropanenitrile
CID 75392751
ethyl 2-cyano-2-(5-fluoro-2-pyridinyl)acetate
CID 104571398
ethyl 2-cyano-2-(4-cyano-2,5-difluorophenyl)acetate
CID 119088945

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(4,6-dimethylpyrimidin-2-yl)acetate?
The IUPAC name of ethyl 2-cyano-2-(4,6-dimethylpyrimidin-2-yl)acetate (CID 12915491) is ethyl 2-cyano-2-(4,6-dimethylpyrimidin-2-yl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(4,6-dimethylpyrimidin-2-yl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(4,6-dimethylpyrimidin-2-yl)acetate is CCOC(=O)C(C#N)c1nc(C)cc(C)n1.
What is the InChIKey of ethyl 2-cyano-2-(4,6-dimethylpyrimidin-2-yl)acetate?
The InChIKey is OEXXWEVRDHHDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-4-16-11(15)9(6-12)10-13-7(2)5-8(3)14-10/h5,9H,4H2,1-3H3.
What are the key properties of ethyl 2-cyano-2-(4,6-dimethylpyrimidin-2-yl)acetate?
ethyl 2-cyano-2-(4,6-dimethylpyrimidin-2-yl)acetate has a molecular weight of 219.24 g/mol, XLogP of 1.26, 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-(4,6-dimethylpyrimidin-2-yl)acetate is sourced from PubChem (CID 12915491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).