2,3,5,6-tetramethyl-1-propan-2-ylpyrimidin-1-ium-4-one

C11H19N2O+ — CID 59338933

IUPAC2,3,5,6-tetramethyl-1-propan-2-ylpyrimidin-1-ium-4-one
SMILESCc1c(C)[n+](C(C)C)c(C)n(C)c1=O
InChIInChI=1S/C11H19N2O/c1-7(2)13-9(4)8(3)11(14)12(6)10(13)5/h7H,1-6H3/q+1
InChIKeyHDGGUWMTLAKROB-UHFFFAOYSA-N
MW195.29 g/mol
LogP1.18
Rot. Bonds1

About 2,3,5,6-tetramethyl-1-propan-2-ylpyrimidin-1-ium-4-one

2,3,5,6-tetramethyl-1-propan-2-ylpyrimidin-1-ium-4-one (PubChem CID 59338933) has the molecular formula C11H19N2O+ and a molecular weight of 195.29 g/mol. Its IUPAC name is 2,3,5,6-tetramethyl-1-propan-2-ylpyrimidin-1-ium-4-one.

Molecular Properties

Compound Name2,3,5,6-tetramethyl-1-propan-2-ylpyrimidin-1-ium-4-one
PubChem CID59338933
Molecular FormulaC11H19N2O+
Molecular Weight195.29 g/mol
Exact Mass195.15
IUPAC Name2,3,5,6-tetramethyl-1-propan-2-ylpyrimidin-1-ium-4-one
SMILESCc1c(C)[n+](C(C)C)c(C)n(C)c1=O
InChIInChI=1S/C11H19N2O/c1-7(2)13-9(4)8(3)11(14)12(6)10(13)5/h7H,1-6H3/q+1
InChIKeyHDGGUWMTLAKROB-UHFFFAOYSA-N
XLogP1.18
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,5-Trimethyl-6-(trifluoromethyl)pyrimidin-4-one
CID 68986103
2-Ethyl-3,5-dimethyl-6-(trifluoromethyl)pyrimidin-4-one
CID 68986585
Iodomethane;2,3,5-trimethyl-6-(trifluoromethyl)pyrimidin-4-one
CID 68987480
3-Ethyl-6-methyl-2-propan-2-ylpyrimidin-4-one
CID 13123701
2,3,5,6-Tetramethylpyrimidin-4-one
CID 13149275
6-[Di(propan-2-yl)amino]-2,3,5-trimethylpyrimidin-4-one
CID 18719748
3-Ethyl-2,5,6-trimethylpyrimidin-4-one
CID 22091870
1,2,5,6-Tetramethylpyrimidin-4-one
CID 58821037
2,3,7,8-tetramethyl-6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 59119712
2,5,6-Trimethyl-3-propan-2-ylpyrimidin-4-one
CID 59463795
3,4,7,8-tetramethyl-6H-pyrrolo[1,2-a]pyrimidin-2-one
CID 59876761
2,6-Dimethyl-3-(2-methylpropyl)pyrimidin-4-one
CID 67473382

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetramethyl-1-propan-2-ylpyrimidin-1-ium-4-one?
The IUPAC name of 2,3,5,6-tetramethyl-1-propan-2-ylpyrimidin-1-ium-4-one (CID 59338933) is 2,3,5,6-tetramethyl-1-propan-2-ylpyrimidin-1-ium-4-one.
What is the SMILES notation for 2,3,5,6-tetramethyl-1-propan-2-ylpyrimidin-1-ium-4-one?
The canonical SMILES for 2,3,5,6-tetramethyl-1-propan-2-ylpyrimidin-1-ium-4-one is Cc1c(C)[n+](C(C)C)c(C)n(C)c1=O.
What is the InChIKey of 2,3,5,6-tetramethyl-1-propan-2-ylpyrimidin-1-ium-4-one?
The InChIKey is HDGGUWMTLAKROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N2O/c1-7(2)13-9(4)8(3)11(14)12(6)10(13)5/h7H,1-6H3/q+1.
What are the key properties of 2,3,5,6-tetramethyl-1-propan-2-ylpyrimidin-1-ium-4-one?
2,3,5,6-tetramethyl-1-propan-2-ylpyrimidin-1-ium-4-one has a molecular weight of 195.29 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetramethyl-1-propan-2-ylpyrimidin-1-ium-4-one is sourced from PubChem (CID 59338933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).