1-methyl-5-tridecan-7-ylpyrimidine-2,4-dione

C18H32N2O2 — CID 139417096

IUPAC1-methyl-5-tridecan-7-ylpyrimidine-2,4-dione
SMILESCCCCCCC(CCCCCC)c1cn(C)c(=O)[nH]c1=O
InChIInChI=1S/C18H32N2O2/c1-4-6-8-10-12-15(13-11-9-7-5-2)16-14-20(3)18(22)19-17(16)21/h14-15H,4-13H2,1-3H3,(H,19,21,22)
InChIKeyYQFYEHDVWAIUJU-UHFFFAOYSA-N
MW308.47 g/mol
LogP4.10
Rot. Bonds11

About 1-methyl-5-tridecan-7-ylpyrimidine-2,4-dione

1-methyl-5-tridecan-7-ylpyrimidine-2,4-dione (PubChem CID 139417096) has the molecular formula C18H32N2O2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 1-methyl-5-tridecan-7-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-5-tridecan-7-ylpyrimidine-2,4-dione
PubChem CID139417096
Molecular FormulaC18H32N2O2
Molecular Weight308.47 g/mol
Exact Mass308.25
IUPAC Name1-methyl-5-tridecan-7-ylpyrimidine-2,4-dione
SMILESCCCCCCC(CCCCCC)c1cn(C)c(=O)[nH]c1=O
InChIInChI=1S/C18H32N2O2/c1-4-6-8-10-12-15(13-11-9-7-5-2)16-14-20(3)18(22)19-17(16)21/h14-15H,4-13H2,1-3H3,(H,19,21,22)
InChIKeyYQFYEHDVWAIUJU-UHFFFAOYSA-N
XLogP4.10
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
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 1-methyl-5-tridecan-7-ylpyrimidine-2,4-dione?
The IUPAC name of 1-methyl-5-tridecan-7-ylpyrimidine-2,4-dione (CID 139417096) is 1-methyl-5-tridecan-7-ylpyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-5-tridecan-7-ylpyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-5-tridecan-7-ylpyrimidine-2,4-dione is CCCCCCC(CCCCCC)c1cn(C)c(=O)[nH]c1=O.
What is the InChIKey of 1-methyl-5-tridecan-7-ylpyrimidine-2,4-dione?
The InChIKey is YQFYEHDVWAIUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O2/c1-4-6-8-10-12-15(13-11-9-7-5-2)16-14-20(3)18(22)19-17(16)21/h14-15H,4-13H2,1-3H3,(H,19,21,22).
What are the key properties of 1-methyl-5-tridecan-7-ylpyrimidine-2,4-dione?
1-methyl-5-tridecan-7-ylpyrimidine-2,4-dione has a molecular weight of 308.47 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-tridecan-7-ylpyrimidine-2,4-dione is sourced from PubChem (CID 139417096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).