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

C12H18N2O2 — CID 75094674

IUPACethyl 2-(1-ethyl-4,6-dimethylpyrimidin-2-ylidene)acetate
SMILESCCOC(=O)C=C1N=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
InChIKeyOXWZRNWFNHWQCF-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.09
Rot. Bonds3

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

ethyl 2-(1-ethyl-4,6-dimethylpyrimidin-2-ylidene)acetate (PubChem CID 75094674) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is ethyl 2-(1-ethyl-4,6-dimethylpyrimidin-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-(1-ethyl-4,6-dimethylpyrimidin-2-ylidene)acetate
PubChem CID75094674
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Nameethyl 2-(1-ethyl-4,6-dimethylpyrimidin-2-ylidene)acetate
SMILESCCOC(=O)C=C1N=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
InChIKeyOXWZRNWFNHWQCF-UHFFFAOYSA-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'}

Analyze ethyl 2-(1-ethyl-4,6-dimethylpyrimidin-2-ylidene)acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-ethyl-4,6-dimethylpyrimidin-2-ylidene)acetate?
The IUPAC name of ethyl 2-(1-ethyl-4,6-dimethylpyrimidin-2-ylidene)acetate (CID 75094674) is ethyl 2-(1-ethyl-4,6-dimethylpyrimidin-2-ylidene)acetate.
What is the SMILES notation for ethyl 2-(1-ethyl-4,6-dimethylpyrimidin-2-ylidene)acetate?
The canonical SMILES for ethyl 2-(1-ethyl-4,6-dimethylpyrimidin-2-ylidene)acetate is CCOC(=O)C=C1N=C(C)C=C(C)N1CC.
What is the InChIKey of ethyl 2-(1-ethyl-4,6-dimethylpyrimidin-2-ylidene)acetate?
The InChIKey is OXWZRNWFNHWQCF-UHFFFAOYSA-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.
What are the key properties of ethyl 2-(1-ethyl-4,6-dimethylpyrimidin-2-ylidene)acetate?
ethyl 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 2-(1-ethyl-4,6-dimethylpyrimidin-2-ylidene)acetate is sourced from PubChem (CID 75094674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).