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

C9H14IN3O — CID 10957765

IUPAC2-(1,4,6-trimethylpyrimidin-1-ium-2-yl)acetamide iodide
SMILESCc1cc(C)[n+](C)c(CC(N)=O)n1.[I-]
InChIInChI=1S/C9H13N3O.HI/c1-6-4-7(2)12(3)9(11-6)5-8(10)13;/h4H,5H2,1-3H3,(H-,10,13);1H
InChIKeyLHUNNEDERDSRJM-UHFFFAOYSA-N
MW307.14 g/mol
LogP-3.45
Rot. Bonds2

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

2-(1,4,6-trimethylpyrimidin-1-ium-2-yl)acetamide iodide (PubChem CID 10957765) has the molecular formula C9H14IN3O and a molecular weight of 307.14 g/mol. Its IUPAC name is 2-(1,4,6-trimethylpyrimidin-1-ium-2-yl)acetamide iodide.

Molecular Properties

Compound Name2-(1,4,6-trimethylpyrimidin-1-ium-2-yl)acetamide iodide
PubChem CID10957765
Molecular FormulaC9H14IN3O
Molecular Weight307.14 g/mol
Exact Mass307.02
IUPAC Name2-(1,4,6-trimethylpyrimidin-1-ium-2-yl)acetamide iodide
SMILESCc1cc(C)[n+](C)c(CC(N)=O)n1.[I-]
InChIInChI=1S/C9H13N3O.HI/c1-6-4-7(2)12(3)9(11-6)5-8(10)13;/h4H,5H2,1-3H3,(H-,10,13);1H
InChIKeyLHUNNEDERDSRJM-UHFFFAOYSA-N
XLogP-3.45
TPSA59.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 5-3.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(1,4,6-trimethylpyrimidin-1-ium-2-yl)acetamide iodide?
The IUPAC name of 2-(1,4,6-trimethylpyrimidin-1-ium-2-yl)acetamide iodide (CID 10957765) is 2-(1,4,6-trimethylpyrimidin-1-ium-2-yl)acetamide iodide.
What is the SMILES notation for 2-(1,4,6-trimethylpyrimidin-1-ium-2-yl)acetamide iodide?
The canonical SMILES for 2-(1,4,6-trimethylpyrimidin-1-ium-2-yl)acetamide iodide is Cc1cc(C)[n+](C)c(CC(N)=O)n1.[I-].
What is the InChIKey of 2-(1,4,6-trimethylpyrimidin-1-ium-2-yl)acetamide iodide?
The InChIKey is LHUNNEDERDSRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O.HI/c1-6-4-7(2)12(3)9(11-6)5-8(10)13;/h4H,5H2,1-3H3,(H-,10,13);1H.
What are the key properties of 2-(1,4,6-trimethylpyrimidin-1-ium-2-yl)acetamide iodide?
2-(1,4,6-trimethylpyrimidin-1-ium-2-yl)acetamide iodide has a molecular weight of 307.14 g/mol, XLogP of -3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4,6-trimethylpyrimidin-1-ium-2-yl)acetamide iodide is sourced from PubChem (CID 10957765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).