3-tert-butyl-5-fluoro-1H-pyrimidine-2,4-dione

C8H11FN2O2 — CID 118593269

IUPAC3-tert-butyl-5-fluoro-1H-pyrimidine-2,4-dione
SMILESCC(C)(C)n1c(=O)[nH]cc(F)c1=O
InChIInChI=1S/C8H11FN2O2/c1-8(2,3)11-6(12)5(9)4-10-7(11)13/h4H,1-3H3,(H,10,13)
InChIKeyIBIHJHQZCNBIKF-UHFFFAOYSA-N
MW186.19 g/mol
LogP0.43
Rot. Bonds

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

3-tert-butyl-5-fluoro-1H-pyrimidine-2,4-dione (PubChem CID 118593269) has the molecular formula C8H11FN2O2 and a molecular weight of 186.19 g/mol. Its IUPAC name is 3-tert-butyl-5-fluoro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-tert-butyl-5-fluoro-1H-pyrimidine-2,4-dione
PubChem CID118593269
Molecular FormulaC8H11FN2O2
Molecular Weight186.19 g/mol
Exact Mass186.08
IUPAC Name3-tert-butyl-5-fluoro-1H-pyrimidine-2,4-dione
SMILESCC(C)(C)n1c(=O)[nH]cc(F)c1=O
InChIInChI=1S/C8H11FN2O2/c1-8(2,3)11-6(12)5(9)4-10-7(11)13/h4H,1-3H3,(H,10,13)
InChIKeyIBIHJHQZCNBIKF-UHFFFAOYSA-N
XLogP0.43
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-fluoro-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-tert-butyl-5-fluoro-1H-pyrimidine-2,4-dione (CID 118593269) is 3-tert-butyl-5-fluoro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-tert-butyl-5-fluoro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-tert-butyl-5-fluoro-1H-pyrimidine-2,4-dione is CC(C)(C)n1c(=O)[nH]cc(F)c1=O.
What is the InChIKey of 3-tert-butyl-5-fluoro-1H-pyrimidine-2,4-dione?
The InChIKey is IBIHJHQZCNBIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN2O2/c1-8(2,3)11-6(12)5(9)4-10-7(11)13/h4H,1-3H3,(H,10,13).
What are the key properties of 3-tert-butyl-5-fluoro-1H-pyrimidine-2,4-dione?
3-tert-butyl-5-fluoro-1H-pyrimidine-2,4-dione has a molecular weight of 186.19 g/mol, XLogP of 0.43, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-fluoro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 118593269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).