5-fluoro-1,3-diheptylpyrimidine-2,4-dione

C18H31FN2O2 — CID 130246609

IUPAC5-fluoro-1,3-diheptylpyrimidine-2,4-dione
SMILESCCCCCCCn1cc(F)c(=O)n(CCCCCCC)c1=O
InChIInChI=1S/C18H31FN2O2/c1-3-5-7-9-11-13-20-15-16(19)17(22)21(18(20)23)14-12-10-8-6-4-2/h15H,3-14H2,1-2H3
InChIKeyPJKRWOCEUQDLOW-UHFFFAOYSA-N
MW326.46 g/mol
LogP4.09
Rot. Bonds12

About 5-fluoro-1,3-diheptylpyrimidine-2,4-dione

5-fluoro-1,3-diheptylpyrimidine-2,4-dione (PubChem CID 130246609) has the molecular formula C18H31FN2O2 and a molecular weight of 326.46 g/mol. Its IUPAC name is 5-fluoro-1,3-diheptylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-1,3-diheptylpyrimidine-2,4-dione
PubChem CID130246609
Molecular FormulaC18H31FN2O2
Molecular Weight326.46 g/mol
Exact Mass326.24
IUPAC Name5-fluoro-1,3-diheptylpyrimidine-2,4-dione
SMILESCCCCCCCn1cc(F)c(=O)n(CCCCCCC)c1=O
InChIInChI=1S/C18H31FN2O2/c1-3-5-7-9-11-13-20-15-16(19)17(22)21(18(20)23)14-12-10-8-6-4-2/h15H,3-14H2,1-2H3
InChIKeyPJKRWOCEUQDLOW-UHFFFAOYSA-N
XLogP4.09
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-fluoro-1,3-diheptylpyrimidine-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-fluoro-1,3-diheptylpyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-1,3-diheptylpyrimidine-2,4-dione (CID 130246609) is 5-fluoro-1,3-diheptylpyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-1,3-diheptylpyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-1,3-diheptylpyrimidine-2,4-dione is CCCCCCCn1cc(F)c(=O)n(CCCCCCC)c1=O.
What is the InChIKey of 5-fluoro-1,3-diheptylpyrimidine-2,4-dione?
The InChIKey is PJKRWOCEUQDLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31FN2O2/c1-3-5-7-9-11-13-20-15-16(19)17(22)21(18(20)23)14-12-10-8-6-4-2/h15H,3-14H2,1-2H3.
What are the key properties of 5-fluoro-1,3-diheptylpyrimidine-2,4-dione?
5-fluoro-1,3-diheptylpyrimidine-2,4-dione has a molecular weight of 326.46 g/mol, XLogP of 4.09, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1,3-diheptylpyrimidine-2,4-dione is sourced from PubChem (CID 130246609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).