5-acetyl-3-methyl-1-octan-2-ylpyrimidine-2,4-dione

C15H24N2O3 — CID 4196548

IUPAC5-acetyl-3-methyl-1-octan-2-ylpyrimidine-2,4-dione
SMILESCCCCCCC(C)n1cc(C(C)=O)c(=O)n(C)c1=O
InChIInChI=1S/C15H24N2O3/c1-5-6-7-8-9-11(2)17-10-13(12(3)18)14(19)16(4)15(17)20/h10-11H,5-9H2,1-4H3
InChIKeyVFAPIYZWVJSKHO-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.28
Rot. Bonds7

About 5-acetyl-3-methyl-1-octan-2-ylpyrimidine-2,4-dione

5-acetyl-3-methyl-1-octan-2-ylpyrimidine-2,4-dione (PubChem CID 4196548) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 5-acetyl-3-methyl-1-octan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-3-methyl-1-octan-2-ylpyrimidine-2,4-dione
PubChem CID4196548
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name5-acetyl-3-methyl-1-octan-2-ylpyrimidine-2,4-dione
SMILESCCCCCCC(C)n1cc(C(C)=O)c(=O)n(C)c1=O
InChIInChI=1S/C15H24N2O3/c1-5-6-7-8-9-11(2)17-10-13(12(3)18)14(19)16(4)15(17)20/h10-11H,5-9H2,1-4H3
InChIKeyVFAPIYZWVJSKHO-UHFFFAOYSA-N
XLogP2.28
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Acetyl-1-nonylpyrimidine-2,4-dione
CID 1815215
5-acetyl-1-(1-methylheptyl)-2,4(1H,3H)-pyrimidinedione
CID 4108328
5-Acetyl-1-octylpyrimidine-2,4-dione
CID 5090858
5-acetyl-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione
CID 899353
5-acetyl-1-[10-(5-acetyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)decyl]-2,4(1H,3H)-pyrimidinedione
CID 3656060
5-acetyl-1-decylpyrimidine-2,4(1H,3H)-dione
CID 1815357
5-acetyl-1-[7-(5-acetyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)heptyl]pyrimidine-2,4(1H,3H)-dione
CID 1815373
5-Acetyl-1-(2-fluoroethyl)-3-methylpyrimidine-2,4-dione
CID 80694434
5-Acetyl-1-(3-fluoropropyl)-3-methylpyrimidine-2,4-dione
CID 81106376
5-Acetyl-3-methyl-1-nonyl-2-sulfanylidenepyrimidin-4-one
CID 1815220
5-acetyl-1-hexylpyrimidine-2,4(1H,3H)-dione
CID 56690069
1,3,5-Triacetylpyrimidine-2,4-dione
CID 150338766

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-methyl-1-octan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-3-methyl-1-octan-2-ylpyrimidine-2,4-dione (CID 4196548) is 5-acetyl-3-methyl-1-octan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-3-methyl-1-octan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-3-methyl-1-octan-2-ylpyrimidine-2,4-dione is CCCCCCC(C)n1cc(C(C)=O)c(=O)n(C)c1=O.
What is the InChIKey of 5-acetyl-3-methyl-1-octan-2-ylpyrimidine-2,4-dione?
The InChIKey is VFAPIYZWVJSKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-5-6-7-8-9-11(2)17-10-13(12(3)18)14(19)16(4)15(17)20/h10-11H,5-9H2,1-4H3.
What are the key properties of 5-acetyl-3-methyl-1-octan-2-ylpyrimidine-2,4-dione?
5-acetyl-3-methyl-1-octan-2-ylpyrimidine-2,4-dione has a molecular weight of 280.37 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-methyl-1-octan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 4196548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).