ethyl (2E)-2-(1-ethyl-4,6-dimethylpyrimidin-2-ylidene)acetate

C12H18N2O2 — CID 121227491

IUPACethyl (2E)-2-(1-ethyl-4,6-dimethylpyrimidin-2-ylidene)acetate
SMILESCCOC(=O)/C=C1/N=C(C)C=C(C)N1CC
InChIInChI=1S/C12H18N2O2/c1-5-14-10(4)7-9(3)13-11(14)8-12(15)16-6-2/h7-8H,5-6H2,1-4H3/b11-8-
InChIKeyOXWZRNWFNHWQCF-FLIBITNWSA-N
MW222.29 g/mol
LogP2.09
Rot. Bonds3

About ethyl (2E)-2-(1-ethyl-4,6-dimethylpyrimidin-2-ylidene)acetate

ethyl (2E)-2-(1-ethyl-4,6-dimethylpyrimidin-2-ylidene)acetate (PubChem CID 121227491) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is ethyl (2E)-2-(1-ethyl-4,6-dimethylpyrimidin-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(1-ethyl-4,6-dimethylpyrimidin-2-ylidene)acetate
PubChem CID121227491
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Nameethyl (2E)-2-(1-ethyl-4,6-dimethylpyrimidin-2-ylidene)acetate
SMILESCCOC(=O)/C=C1/N=C(C)C=C(C)N1CC
InChIInChI=1S/C12H18N2O2/c1-5-14-10(4)7-9(3)13-11(14)8-12(15)16-6-2/h7-8H,5-6H2,1-4H3/b11-8-
InChIKeyOXWZRNWFNHWQCF-FLIBITNWSA-N
XLogP2.09
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(1-ethyl-4,6-dimethylpyrimidin-2-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(1-ethyl-4,6-dimethylpyrimidin-2-ylidene)acetate (CID 121227491) is ethyl (2E)-2-(1-ethyl-4,6-dimethylpyrimidin-2-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(1-ethyl-4,6-dimethylpyrimidin-2-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(1-ethyl-4,6-dimethylpyrimidin-2-ylidene)acetate is CCOC(=O)/C=C1/N=C(C)C=C(C)N1CC.
What is the InChIKey of ethyl (2E)-2-(1-ethyl-4,6-dimethylpyrimidin-2-ylidene)acetate?
The InChIKey is OXWZRNWFNHWQCF-FLIBITNWSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-5-14-10(4)7-9(3)13-11(14)8-12(15)16-6-2/h7-8H,5-6H2,1-4H3/b11-8-.
What are the key properties of ethyl (2E)-2-(1-ethyl-4,6-dimethylpyrimidin-2-ylidene)acetate?
ethyl (2E)-2-(1-ethyl-4,6-dimethylpyrimidin-2-ylidene)acetate has a molecular weight of 222.29 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(1-ethyl-4,6-dimethylpyrimidin-2-ylidene)acetate is sourced from PubChem (CID 121227491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).