4-tert-butyl-2-ethenyl-5-methoxy-6-methyl-1-oxidopyrimidin-1-ium

C12H18N2O2 — CID 135040220

IUPAC4-tert-butyl-2-ethenyl-5-methoxy-6-methyl-1-oxidopyrimidin-1-ium
SMILESC=Cc1nc(C(C)(C)C)c(OC)c(C)[n+]1[O-]
InChIInChI=1S/C12H18N2O2/c1-7-9-13-11(12(3,4)5)10(16-6)8(2)14(9)15/h7H,1H2,2-6H3
InChIKeyKZTKPPHMQUUJOT-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.97
Rot. Bonds2

About 4-tert-butyl-2-ethenyl-5-methoxy-6-methyl-1-oxidopyrimidin-1-ium

4-tert-butyl-2-ethenyl-5-methoxy-6-methyl-1-oxidopyrimidin-1-ium (PubChem CID 135040220) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 4-tert-butyl-2-ethenyl-5-methoxy-6-methyl-1-oxidopyrimidin-1-ium.

Molecular Properties

Compound Name4-tert-butyl-2-ethenyl-5-methoxy-6-methyl-1-oxidopyrimidin-1-ium
PubChem CID135040220
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name4-tert-butyl-2-ethenyl-5-methoxy-6-methyl-1-oxidopyrimidin-1-ium
SMILESC=Cc1nc(C(C)(C)C)c(OC)c(C)[n+]1[O-]
InChIInChI=1S/C12H18N2O2/c1-7-9-13-11(12(3,4)5)10(16-6)8(2)14(9)15/h7H,1H2,2-6H3
InChIKeyKZTKPPHMQUUJOT-UHFFFAOYSA-N
XLogP1.97
TPSA49.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-5-methoxy-6-methyl-2-prop-2-enylpyrimidine
CID 134857303
2-tert-butyl-6-ethynyl-5-iodo-3,4-dimethoxypyridine
CID 71480751
6-ethenyl-5-methoxy-4-methylpyridine-2-carbaldehyde
CID 163278278
1-tert-butyl-5-ethenyl-2-ethyl-4-methoxy-3-methylbenzene
CID 143947910
2-ethenyl-3-methoxy-4,6-dimethylpyridine
CID 163279031
4-tert-butyl-2,5-dimethoxy-1,3-thiazole
CID 146379772
2,5-ditert-butyl-3,6-dimethylpyrazine
CID 143714636
1-benzhydryl-5-tert-butyl-3-ethenyl-2-methoxybenzene
CID 126624230
4-tert-butyl-2-methyl-1,3-oxazole-5-carbaldehyde
CID 83815982
3-ethenyl-4-methoxy-5-methylpyridine
CID 74890937
2-tert-butyl-3-methoxy-4-(1,2,2-trifluoroethenyl)-6-(trifluoromethyl)pyridine
CID 46177971
4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbaldehyde
CID 19922992

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-ethenyl-5-methoxy-6-methyl-1-oxidopyrimidin-1-ium?
The IUPAC name of 4-tert-butyl-2-ethenyl-5-methoxy-6-methyl-1-oxidopyrimidin-1-ium (CID 135040220) is 4-tert-butyl-2-ethenyl-5-methoxy-6-methyl-1-oxidopyrimidin-1-ium.
What is the SMILES notation for 4-tert-butyl-2-ethenyl-5-methoxy-6-methyl-1-oxidopyrimidin-1-ium?
The canonical SMILES for 4-tert-butyl-2-ethenyl-5-methoxy-6-methyl-1-oxidopyrimidin-1-ium is C=Cc1nc(C(C)(C)C)c(OC)c(C)[n+]1[O-].
What is the InChIKey of 4-tert-butyl-2-ethenyl-5-methoxy-6-methyl-1-oxidopyrimidin-1-ium?
The InChIKey is KZTKPPHMQUUJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-7-9-13-11(12(3,4)5)10(16-6)8(2)14(9)15/h7H,1H2,2-6H3.
What are the key properties of 4-tert-butyl-2-ethenyl-5-methoxy-6-methyl-1-oxidopyrimidin-1-ium?
4-tert-butyl-2-ethenyl-5-methoxy-6-methyl-1-oxidopyrimidin-1-ium has a molecular weight of 222.29 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-ethenyl-5-methoxy-6-methyl-1-oxidopyrimidin-1-ium is sourced from PubChem (CID 135040220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).