3-butanoyl-5-fluoro-1H-pyrimidine-2,4-dione

C8H9FN2O3 — CID 23273888

IUPAC3-butanoyl-5-fluoro-1H-pyrimidine-2,4-dione
SMILESCCCC(=O)n1c(=O)[nH]cc(F)c1=O
InChIInChI=1S/C8H9FN2O3/c1-2-3-6(12)11-7(13)5(9)4-10-8(11)14/h4H,2-3H2,1H3,(H,10,14)
InChIKeySHSQCPXGYRPQDR-UHFFFAOYSA-N
MW200.17 g/mol
LogP0.12
Rot. Bonds2

About 3-butanoyl-5-fluoro-1H-pyrimidine-2,4-dione

3-butanoyl-5-fluoro-1H-pyrimidine-2,4-dione (PubChem CID 23273888) has the molecular formula C8H9FN2O3 and a molecular weight of 200.17 g/mol. Its IUPAC name is 3-butanoyl-5-fluoro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-butanoyl-5-fluoro-1H-pyrimidine-2,4-dione
PubChem CID23273888
Molecular FormulaC8H9FN2O3
Molecular Weight200.17 g/mol
Exact Mass200.06
IUPAC Name3-butanoyl-5-fluoro-1H-pyrimidine-2,4-dione
SMILESCCCC(=O)n1c(=O)[nH]cc(F)c1=O
InChIInChI=1S/C8H9FN2O3/c1-2-3-6(12)11-7(13)5(9)4-10-8(11)14/h4H,2-3H2,1H3,(H,10,14)
InChIKeySHSQCPXGYRPQDR-UHFFFAOYSA-N
XLogP0.12
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.17
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butanoyl-5-fluoro-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-butanoyl-5-fluoro-1H-pyrimidine-2,4-dione (CID 23273888) is 3-butanoyl-5-fluoro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-butanoyl-5-fluoro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-butanoyl-5-fluoro-1H-pyrimidine-2,4-dione is CCCC(=O)n1c(=O)[nH]cc(F)c1=O.
What is the InChIKey of 3-butanoyl-5-fluoro-1H-pyrimidine-2,4-dione?
The InChIKey is SHSQCPXGYRPQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2O3/c1-2-3-6(12)11-7(13)5(9)4-10-8(11)14/h4H,2-3H2,1H3,(H,10,14).
What are the key properties of 3-butanoyl-5-fluoro-1H-pyrimidine-2,4-dione?
3-butanoyl-5-fluoro-1H-pyrimidine-2,4-dione has a molecular weight of 200.17 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoyl-5-fluoro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 23273888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).