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

C14H22N2O3 — CID 4108328

IUPAC5-acetyl-1-octan-2-ylpyrimidine-2,4-dione
SMILESCCCCCCC(C)n1cc(C(C)=O)c(=O)[nH]c1=O
InChIInChI=1S/C14H22N2O3/c1-4-5-6-7-8-10(2)16-9-12(11(3)17)13(18)15-14(16)19/h9-10H,4-8H2,1-3H3,(H,15,18,19)
InChIKeyFWYHDRHZLOBLHU-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.27
Rot. Bonds7

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

5-acetyl-1-octan-2-ylpyrimidine-2,4-dione (PubChem CID 4108328) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 5-acetyl-1-octan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-1-octan-2-ylpyrimidine-2,4-dione
PubChem CID4108328
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name5-acetyl-1-octan-2-ylpyrimidine-2,4-dione
SMILESCCCCCCC(C)n1cc(C(C)=O)c(=O)[nH]c1=O
InChIInChI=1S/C14H22N2O3/c1-4-5-6-7-8-10(2)16-9-12(11(3)17)13(18)15-14(16)19/h9-10H,4-8H2,1-3H3,(H,15,18,19)
InChIKeyFWYHDRHZLOBLHU-UHFFFAOYSA-N
XLogP2.27
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-acetyl-1-octan-2-ylpyrimidine-2,4-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1-octan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-1-octan-2-ylpyrimidine-2,4-dione (CID 4108328) is 5-acetyl-1-octan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-1-octan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-1-octan-2-ylpyrimidine-2,4-dione is CCCCCCC(C)n1cc(C(C)=O)c(=O)[nH]c1=O.
What is the InChIKey of 5-acetyl-1-octan-2-ylpyrimidine-2,4-dione?
The InChIKey is FWYHDRHZLOBLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-4-5-6-7-8-10(2)16-9-12(11(3)17)13(18)15-14(16)19/h9-10H,4-8H2,1-3H3,(H,15,18,19).
What are the key properties of 5-acetyl-1-octan-2-ylpyrimidine-2,4-dione?
5-acetyl-1-octan-2-ylpyrimidine-2,4-dione has a molecular weight of 266.34 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1-octan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 4108328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).