3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrimidine-2,4-dione

C14H20N2O2 — CID 6377255

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrimidine-2,4-dione
SMILESCC(C)=CCC/C(C)=C/Cn1c(=O)cc[nH]c1=O
InChIInChI=1S/C14H20N2O2/c1-11(2)5-4-6-12(3)8-10-16-13(17)7-9-15-14(16)18/h5,7-9H,4,6,10H2,1-3H3,(H,15,18)/b12-8+
InChIKeyNQEQFTFAIHBETC-XYOKQWHBSA-N
MW248.33 g/mol
LogP2.23
Rot. Bonds5

About 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrimidine-2,4-dione

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrimidine-2,4-dione (PubChem CID 6377255) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrimidine-2,4-dione
PubChem CID6377255
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrimidine-2,4-dione
SMILESCC(C)=CCC/C(C)=C/Cn1c(=O)cc[nH]c1=O
InChIInChI=1S/C14H20N2O2/c1-11(2)5-4-6-12(3)8-10-16-13(17)7-9-15-14(16)18/h5,7-9H,4,6,10H2,1-3H3,(H,15,18)/b12-8+
InChIKeyNQEQFTFAIHBETC-XYOKQWHBSA-N
XLogP2.23
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrimidine-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 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrimidine-2,4-dione (CID 6377255) is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrimidine-2,4-dione is CC(C)=CCC/C(C)=C/Cn1c(=O)cc[nH]c1=O.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrimidine-2,4-dione?
The InChIKey is NQEQFTFAIHBETC-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-11(2)5-4-6-12(3)8-10-16-13(17)7-9-15-14(16)18/h5,7-9H,4,6,10H2,1-3H3,(H,15,18)/b12-8+.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrimidine-2,4-dione?
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrimidine-2,4-dione has a molecular weight of 248.33 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 6377255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).