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

C20H35FN2O2 — CID 130246420

IUPAC5-fluoro-1,3-dioctylpyrimidine-2,4-dione
SMILESCCCCCCCCn1cc(F)c(=O)n(CCCCCCCC)c1=O
InChIInChI=1S/C20H35FN2O2/c1-3-5-7-9-11-13-15-22-17-18(21)19(24)23(20(22)25)16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3
InChIKeyCCQFSYNQZQVVMH-UHFFFAOYSA-N
MW354.51 g/mol
LogP4.87
Rot. Bonds14

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

5-fluoro-1,3-dioctylpyrimidine-2,4-dione (PubChem CID 130246420) has the molecular formula C20H35FN2O2 and a molecular weight of 354.51 g/mol. Its IUPAC name is 5-fluoro-1,3-dioctylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-1,3-dioctylpyrimidine-2,4-dione
PubChem CID130246420
Molecular FormulaC20H35FN2O2
Molecular Weight354.51 g/mol
Exact Mass354.27
IUPAC Name5-fluoro-1,3-dioctylpyrimidine-2,4-dione
SMILESCCCCCCCCn1cc(F)c(=O)n(CCCCCCCC)c1=O
InChIInChI=1S/C20H35FN2O2/c1-3-5-7-9-11-13-15-22-17-18(21)19(24)23(20(22)25)16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3
InChIKeyCCQFSYNQZQVVMH-UHFFFAOYSA-N
XLogP4.87
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.51
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-fluoro-1,3-dioctylpyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-1,3-dioctylpyrimidine-2,4-dione (CID 130246420) is 5-fluoro-1,3-dioctylpyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-1,3-dioctylpyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-1,3-dioctylpyrimidine-2,4-dione is CCCCCCCCn1cc(F)c(=O)n(CCCCCCCC)c1=O.
What is the InChIKey of 5-fluoro-1,3-dioctylpyrimidine-2,4-dione?
The InChIKey is CCQFSYNQZQVVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35FN2O2/c1-3-5-7-9-11-13-15-22-17-18(21)19(24)23(20(22)25)16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3.
What are the key properties of 5-fluoro-1,3-dioctylpyrimidine-2,4-dione?
5-fluoro-1,3-dioctylpyrimidine-2,4-dione has a molecular weight of 354.51 g/mol, XLogP of 4.87, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1,3-dioctylpyrimidine-2,4-dione is sourced from PubChem (CID 130246420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).