5-fluoro-6-methyl-1,3-dioctylpyrimidine-2,4-dione

C21H37FN2O2 — CID 130246359

IUPAC5-fluoro-6-methyl-1,3-dioctylpyrimidine-2,4-dione
SMILESCCCCCCCCn1c(C)c(F)c(=O)n(CCCCCCCC)c1=O
InChIInChI=1S/C21H37FN2O2/c1-4-6-8-10-12-14-16-23-18(3)19(22)20(25)24(21(23)26)17-15-13-11-9-7-5-2/h4-17H2,1-3H3
InChIKeyJVFBLPAHGVQLEF-UHFFFAOYSA-N
MW368.54 g/mol
LogP5.18
Rot. Bonds14

About 5-fluoro-6-methyl-1,3-dioctylpyrimidine-2,4-dione

5-fluoro-6-methyl-1,3-dioctylpyrimidine-2,4-dione (PubChem CID 130246359) has the molecular formula C21H37FN2O2 and a molecular weight of 368.54 g/mol. Its IUPAC name is 5-fluoro-6-methyl-1,3-dioctylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-6-methyl-1,3-dioctylpyrimidine-2,4-dione
PubChem CID130246359
Molecular FormulaC21H37FN2O2
Molecular Weight368.54 g/mol
Exact Mass368.28
IUPAC Name5-fluoro-6-methyl-1,3-dioctylpyrimidine-2,4-dione
SMILESCCCCCCCCn1c(C)c(F)c(=O)n(CCCCCCCC)c1=O
InChIInChI=1S/C21H37FN2O2/c1-4-6-8-10-12-14-16-23-18(3)19(22)20(25)24(21(23)26)17-15-13-11-9-7-5-2/h4-17H2,1-3H3
InChIKeyJVFBLPAHGVQLEF-UHFFFAOYSA-N
XLogP5.18
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.54
LogP ≤ 55.18
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-6-methyl-1,3-dioctylpyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-6-methyl-1,3-dioctylpyrimidine-2,4-dione (CID 130246359) is 5-fluoro-6-methyl-1,3-dioctylpyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-6-methyl-1,3-dioctylpyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-6-methyl-1,3-dioctylpyrimidine-2,4-dione is CCCCCCCCn1c(C)c(F)c(=O)n(CCCCCCCC)c1=O.
What is the InChIKey of 5-fluoro-6-methyl-1,3-dioctylpyrimidine-2,4-dione?
The InChIKey is JVFBLPAHGVQLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37FN2O2/c1-4-6-8-10-12-14-16-23-18(3)19(22)20(25)24(21(23)26)17-15-13-11-9-7-5-2/h4-17H2,1-3H3.
What are the key properties of 5-fluoro-6-methyl-1,3-dioctylpyrimidine-2,4-dione?
5-fluoro-6-methyl-1,3-dioctylpyrimidine-2,4-dione has a molecular weight of 368.54 g/mol, XLogP of 5.18, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-methyl-1,3-dioctylpyrimidine-2,4-dione is sourced from PubChem (CID 130246359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).