ethyl 2-(1-ethyl-4,6-dimethylpyrimidin-1-ium-2-yl)acetate iodide

C12H19IN2O2 — CID 11759879

IUPACethyl 2-(1-ethyl-4,6-dimethylpyrimidin-1-ium-2-yl)acetate iodide
SMILESCCOC(=O)Cc1nc(C)cc(C)[n+]1CC.[I-]
InChIInChI=1S/C12H19N2O2.HI/c1-5-14-10(4)7-9(3)13-11(14)8-12(15)16-6-2;/h7H,5-6,8H2,1-4H3;1H/q+1;/p-1
InChIKeyZXHLSZWRUPZEKQ-UHFFFAOYSA-M
MW350.20 g/mol
LogP-1.88
Rot. Bonds4

About ethyl 2-(1-ethyl-4,6-dimethylpyrimidin-1-ium-2-yl)acetate iodide

ethyl 2-(1-ethyl-4,6-dimethylpyrimidin-1-ium-2-yl)acetate iodide (PubChem CID 11759879) has the molecular formula C12H19IN2O2 and a molecular weight of 350.20 g/mol. Its IUPAC name is ethyl 2-(1-ethyl-4,6-dimethylpyrimidin-1-ium-2-yl)acetate iodide.

Molecular Properties

Compound Nameethyl 2-(1-ethyl-4,6-dimethylpyrimidin-1-ium-2-yl)acetate iodide
PubChem CID11759879
Molecular FormulaC12H19IN2O2
Molecular Weight350.20 g/mol
Exact Mass350.05
IUPAC Nameethyl 2-(1-ethyl-4,6-dimethylpyrimidin-1-ium-2-yl)acetate iodide
SMILESCCOC(=O)Cc1nc(C)cc(C)[n+]1CC.[I-]
InChIInChI=1S/C12H19N2O2.HI/c1-5-14-10(4)7-9(3)13-11(14)8-12(15)16-6-2;/h7H,5-6,8H2,1-4H3;1H/q+1;/p-1
InChIKeyZXHLSZWRUPZEKQ-UHFFFAOYSA-M
XLogP-1.88
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 5-1.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-ethyl-4,6-dimethylpyrimidin-1-ium-2-yl)acetate iodide?
The IUPAC name of ethyl 2-(1-ethyl-4,6-dimethylpyrimidin-1-ium-2-yl)acetate iodide (CID 11759879) is ethyl 2-(1-ethyl-4,6-dimethylpyrimidin-1-ium-2-yl)acetate iodide.
What is the SMILES notation for ethyl 2-(1-ethyl-4,6-dimethylpyrimidin-1-ium-2-yl)acetate iodide?
The canonical SMILES for ethyl 2-(1-ethyl-4,6-dimethylpyrimidin-1-ium-2-yl)acetate iodide is CCOC(=O)Cc1nc(C)cc(C)[n+]1CC.[I-].
What is the InChIKey of ethyl 2-(1-ethyl-4,6-dimethylpyrimidin-1-ium-2-yl)acetate iodide?
The InChIKey is ZXHLSZWRUPZEKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19N2O2.HI/c1-5-14-10(4)7-9(3)13-11(14)8-12(15)16-6-2;/h7H,5-6,8H2,1-4H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-(1-ethyl-4,6-dimethylpyrimidin-1-ium-2-yl)acetate iodide?
ethyl 2-(1-ethyl-4,6-dimethylpyrimidin-1-ium-2-yl)acetate iodide has a molecular weight of 350.20 g/mol, XLogP of -1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-ethyl-4,6-dimethylpyrimidin-1-ium-2-yl)acetate iodide is sourced from PubChem (CID 11759879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).