3-tridecan-6-ylpyrimidin-4-one

C17H30N2O — CID 166789315

IUPAC3-tridecan-6-ylpyrimidin-4-one
SMILESCCCCCCCC(CCCCC)n1cnccc1=O
InChIInChI=1S/C17H30N2O/c1-3-5-7-8-10-12-16(11-9-6-4-2)19-15-18-14-13-17(19)20/h13-16H,3-12H2,1-2H3
InChIKeyFILMLAQKUOCLPT-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.73
Rot. Bonds11

About 3-tridecan-6-ylpyrimidin-4-one

3-tridecan-6-ylpyrimidin-4-one (PubChem CID 166789315) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is 3-tridecan-6-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-tridecan-6-ylpyrimidin-4-one
PubChem CID166789315
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name3-tridecan-6-ylpyrimidin-4-one
SMILESCCCCCCCC(CCCCC)n1cnccc1=O
InChIInChI=1S/C17H30N2O/c1-3-5-7-8-10-12-16(11-9-6-4-2)19-15-18-14-13-17(19)20/h13-16H,3-12H2,1-2H3
InChIKeyFILMLAQKUOCLPT-UHFFFAOYSA-N
XLogP4.73
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tridecan-6-ylpyrimidin-4-one?
The IUPAC name of 3-tridecan-6-ylpyrimidin-4-one (CID 166789315) is 3-tridecan-6-ylpyrimidin-4-one.
What is the SMILES notation for 3-tridecan-6-ylpyrimidin-4-one?
The canonical SMILES for 3-tridecan-6-ylpyrimidin-4-one is CCCCCCCC(CCCCC)n1cnccc1=O.
What is the InChIKey of 3-tridecan-6-ylpyrimidin-4-one?
The InChIKey is FILMLAQKUOCLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-3-5-7-8-10-12-16(11-9-6-4-2)19-15-18-14-13-17(19)20/h13-16H,3-12H2,1-2H3.
What are the key properties of 3-tridecan-6-ylpyrimidin-4-one?
3-tridecan-6-ylpyrimidin-4-one has a molecular weight of 278.44 g/mol, XLogP of 4.73, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tridecan-6-ylpyrimidin-4-one is sourced from PubChem (CID 166789315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).