5-fluoro-1-heptanoyl-3-methylpyrimidine-2,4-dione

C12H17FN2O3 — CID 130246503

IUPAC5-fluoro-1-heptanoyl-3-methylpyrimidine-2,4-dione
SMILESCCCCCCC(=O)n1cc(F)c(=O)n(C)c1=O
InChIInChI=1S/C12H17FN2O3/c1-3-4-5-6-7-10(16)15-8-9(13)11(17)14(2)12(15)18/h8H,3-7H2,1-2H3
InChIKeyPCYCWRFSVVCJBH-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.30
Rot. Bonds5

About 5-fluoro-1-heptanoyl-3-methylpyrimidine-2,4-dione

5-fluoro-1-heptanoyl-3-methylpyrimidine-2,4-dione (PubChem CID 130246503) has the molecular formula C12H17FN2O3 and a molecular weight of 256.28 g/mol. Its IUPAC name is 5-fluoro-1-heptanoyl-3-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-1-heptanoyl-3-methylpyrimidine-2,4-dione
PubChem CID130246503
Molecular FormulaC12H17FN2O3
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC Name5-fluoro-1-heptanoyl-3-methylpyrimidine-2,4-dione
SMILESCCCCCCC(=O)n1cc(F)c(=O)n(C)c1=O
InChIInChI=1S/C12H17FN2O3/c1-3-4-5-6-7-10(16)15-8-9(13)11(17)14(2)12(15)18/h8H,3-7H2,1-2H3
InChIKeyPCYCWRFSVVCJBH-UHFFFAOYSA-N
XLogP1.30
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-heptanoyl-3-methylpyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-1-heptanoyl-3-methylpyrimidine-2,4-dione (CID 130246503) is 5-fluoro-1-heptanoyl-3-methylpyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-1-heptanoyl-3-methylpyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-1-heptanoyl-3-methylpyrimidine-2,4-dione is CCCCCCC(=O)n1cc(F)c(=O)n(C)c1=O.
What is the InChIKey of 5-fluoro-1-heptanoyl-3-methylpyrimidine-2,4-dione?
The InChIKey is PCYCWRFSVVCJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3/c1-3-4-5-6-7-10(16)15-8-9(13)11(17)14(2)12(15)18/h8H,3-7H2,1-2H3.
What are the key properties of 5-fluoro-1-heptanoyl-3-methylpyrimidine-2,4-dione?
5-fluoro-1-heptanoyl-3-methylpyrimidine-2,4-dione has a molecular weight of 256.28 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-heptanoyl-3-methylpyrimidine-2,4-dione is sourced from PubChem (CID 130246503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).