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

C11H17IN2O2 — CID 10882249

IUPACethyl 2-(1,4,6-trimethylpyrimidin-1-ium-2-yl)acetate iodide
SMILESCCOC(=O)Cc1nc(C)cc(C)[n+]1C.[I-]
InChIInChI=1S/C11H17N2O2.HI/c1-5-15-11(14)7-10-12-8(2)6-9(3)13(10)4;/h6H,5,7H2,1-4H3;1H/q+1;/p-1
InChIKeyOWRACKGVBLMQNC-UHFFFAOYSA-M
MW336.17 g/mol
LogP-2.37
Rot. Bonds3

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

ethyl 2-(1,4,6-trimethylpyrimidin-1-ium-2-yl)acetate iodide (PubChem CID 10882249) has the molecular formula C11H17IN2O2 and a molecular weight of 336.17 g/mol. Its IUPAC name is ethyl 2-(1,4,6-trimethylpyrimidin-1-ium-2-yl)acetate iodide.

Molecular Properties

Compound Nameethyl 2-(1,4,6-trimethylpyrimidin-1-ium-2-yl)acetate iodide
PubChem CID10882249
Molecular FormulaC11H17IN2O2
Molecular Weight336.17 g/mol
Exact Mass336.03
IUPAC Nameethyl 2-(1,4,6-trimethylpyrimidin-1-ium-2-yl)acetate iodide
SMILESCCOC(=O)Cc1nc(C)cc(C)[n+]1C.[I-]
InChIInChI=1S/C11H17N2O2.HI/c1-5-15-11(14)7-10-12-8(2)6-9(3)13(10)4;/h6H,5,7H2,1-4H3;1H/q+1;/p-1
InChIKeyOWRACKGVBLMQNC-UHFFFAOYSA-M
XLogP-2.37
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 5-2.37
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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Related Compounds

[Cyano-(4,6-dimethyl-pyrimidin-2-yl)-amino]-acetic acid ethyl ester
CID 1827932
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 hydrochloride salt
CID 66593642
Ethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate
CID 66593643
2-(Carbamoyl)methyl-1,4,6-trimethylpyrimidinium iodide
CID 10957765
2-Ethoxycarbonylmethyl-1-ethyl-4,6-dimethylpyrimidinium iodide
CID 11759879
2-(Ethylcarbamoyl-methyl)-1,4,6-trimethylpyrimidinium iodide
CID 12120410
2-(2,2-Dimethoxyethyl)-4,6-dimethylpyrimidine
CID 13227315
2-Ethoxycarbonyl-1,4,6-trimethylpyrimidinium iodide
CID 129796822
Ethyl 2-(4,6-dimethylpyrimidin-2-yl)prop-2-enoate
CID 134914810

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,4,6-trimethylpyrimidin-1-ium-2-yl)acetate iodide?
The IUPAC name of ethyl 2-(1,4,6-trimethylpyrimidin-1-ium-2-yl)acetate iodide (CID 10882249) is ethyl 2-(1,4,6-trimethylpyrimidin-1-ium-2-yl)acetate iodide.
What is the SMILES notation for ethyl 2-(1,4,6-trimethylpyrimidin-1-ium-2-yl)acetate iodide?
The canonical SMILES for ethyl 2-(1,4,6-trimethylpyrimidin-1-ium-2-yl)acetate iodide is CCOC(=O)Cc1nc(C)cc(C)[n+]1C.[I-].
What is the InChIKey of ethyl 2-(1,4,6-trimethylpyrimidin-1-ium-2-yl)acetate iodide?
The InChIKey is OWRACKGVBLMQNC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17N2O2.HI/c1-5-15-11(14)7-10-12-8(2)6-9(3)13(10)4;/h6H,5,7H2,1-4H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-(1,4,6-trimethylpyrimidin-1-ium-2-yl)acetate iodide?
ethyl 2-(1,4,6-trimethylpyrimidin-1-ium-2-yl)acetate iodide has a molecular weight of 336.17 g/mol, XLogP of -2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,4,6-trimethylpyrimidin-1-ium-2-yl)acetate iodide is sourced from PubChem (CID 10882249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).