1-hexyl-3-methylpyrimidin-3-ium-2-one

C11H19N2O+ — CID 59306272

IUPAC1-hexyl-3-methylpyrimidin-3-ium-2-one
SMILESCCCCCCn1ccc[n+](C)c1=O
InChIInChI=1S/C11H19N2O/c1-3-4-5-6-9-13-10-7-8-12(2)11(13)14/h7-8,10H,3-6,9H2,1-2H3/q+1
InChIKeyGXLNZCLIJIUXDH-UHFFFAOYSA-N
MW195.29 g/mol
LogP1.25
Rot. Bonds5

About 1-hexyl-3-methylpyrimidin-3-ium-2-one

1-hexyl-3-methylpyrimidin-3-ium-2-one (PubChem CID 59306272) has the molecular formula C11H19N2O+ and a molecular weight of 195.29 g/mol. Its IUPAC name is 1-hexyl-3-methylpyrimidin-3-ium-2-one.

Molecular Properties

Compound Name1-hexyl-3-methylpyrimidin-3-ium-2-one
PubChem CID59306272
Molecular FormulaC11H19N2O+
Molecular Weight195.29 g/mol
Exact Mass195.15
IUPAC Name1-hexyl-3-methylpyrimidin-3-ium-2-one
SMILESCCCCCCn1ccc[n+](C)c1=O
InChIInChI=1S/C11H19N2O/c1-3-4-5-6-9-13-10-7-8-12(2)11(13)14/h7-8,10H,3-6,9H2,1-2H3/q+1
InChIKeyGXLNZCLIJIUXDH-UHFFFAOYSA-N
XLogP1.25
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-hexyl-3-methylpyrimidin-3-ium-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pyrimidine, 1,2-dihydro-1-isobutyl-2-oxo-
CID 58125217
Pyrimidine, 1-sec-butyl-1,2-dihydro-2-oxo-
CID 66921962
Pyrimidine, 1-butyl-1,2-dihydro-2-oxo-
CID 116618400
Pyrimidine, 1,2-dihydro-2-oxo-1-propyl-
CID 60065675
6-amino-3-hexyl-1H-pyrimidin-3-ium-2-one bromide
CID 139198202
1-hexyl-2H-pyrimidine
CID 18408618
1-(4-Methylheptan-2-yl)pyrimidin-2-one
CID 19989300
1-Cyclohexylpyrimidin-2-one
CID 21444336
1-Methyl-3-propan-2-ylpyrimidin-1-ium-2-one
CID 21828715
Methyl 3-hexyl-2-oxopyrimidin-3-ium-1-sulfonate
CID 59306192
1-hexyl-3-propyl-2H-pyrimidin-3-ium
CID 66763799
N-pentyl-2H-pyrimidine-1-carboxamide
CID 66955321

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-methylpyrimidin-3-ium-2-one?
The IUPAC name of 1-hexyl-3-methylpyrimidin-3-ium-2-one (CID 59306272) is 1-hexyl-3-methylpyrimidin-3-ium-2-one.
What is the SMILES notation for 1-hexyl-3-methylpyrimidin-3-ium-2-one?
The canonical SMILES for 1-hexyl-3-methylpyrimidin-3-ium-2-one is CCCCCCn1ccc[n+](C)c1=O.
What is the InChIKey of 1-hexyl-3-methylpyrimidin-3-ium-2-one?
The InChIKey is GXLNZCLIJIUXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N2O/c1-3-4-5-6-9-13-10-7-8-12(2)11(13)14/h7-8,10H,3-6,9H2,1-2H3/q+1.
What are the key properties of 1-hexyl-3-methylpyrimidin-3-ium-2-one?
1-hexyl-3-methylpyrimidin-3-ium-2-one has a molecular weight of 195.29 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-methylpyrimidin-3-ium-2-one is sourced from PubChem (CID 59306272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).