5-acetyl-3-(2,2-difluoroethyl)-1H-pyrimidine-2,4-dione

C8H8F2N2O3 — CID 115409398

IUPAC5-acetyl-3-(2,2-difluoroethyl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(CC(F)F)c1=O
InChIInChI=1S/C8H8F2N2O3/c1-4(13)5-2-11-8(15)12(7(5)14)3-6(9)10/h2,6H,3H2,1H3,(H,11,15)
InChIKeyLBQPTYBGDNASES-UHFFFAOYSA-N
MW218.16 g/mol
LogP0.00
Rot. Bonds3

About 5-acetyl-3-(2,2-difluoroethyl)-1H-pyrimidine-2,4-dione

5-acetyl-3-(2,2-difluoroethyl)-1H-pyrimidine-2,4-dione (PubChem CID 115409398) has the molecular formula C8H8F2N2O3 and a molecular weight of 218.16 g/mol. Its IUPAC name is 5-acetyl-3-(2,2-difluoroethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-3-(2,2-difluoroethyl)-1H-pyrimidine-2,4-dione
PubChem CID115409398
Molecular FormulaC8H8F2N2O3
Molecular Weight218.16 g/mol
Exact Mass218.05
IUPAC Name5-acetyl-3-(2,2-difluoroethyl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(CC(F)F)c1=O
InChIInChI=1S/C8H8F2N2O3/c1-4(13)5-2-11-8(15)12(7(5)14)3-6(9)10/h2,6H,3H2,1H3,(H,11,15)
InChIKeyLBQPTYBGDNASES-UHFFFAOYSA-N
XLogP0.00
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.16
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-(2,2-difluoroethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-3-(2,2-difluoroethyl)-1H-pyrimidine-2,4-dione (CID 115409398) is 5-acetyl-3-(2,2-difluoroethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-3-(2,2-difluoroethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-3-(2,2-difluoroethyl)-1H-pyrimidine-2,4-dione is CC(=O)c1c[nH]c(=O)n(CC(F)F)c1=O.
What is the InChIKey of 5-acetyl-3-(2,2-difluoroethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is LBQPTYBGDNASES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N2O3/c1-4(13)5-2-11-8(15)12(7(5)14)3-6(9)10/h2,6H,3H2,1H3,(H,11,15).
What are the key properties of 5-acetyl-3-(2,2-difluoroethyl)-1H-pyrimidine-2,4-dione?
5-acetyl-3-(2,2-difluoroethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 218.16 g/mol, XLogP of 0.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-(2,2-difluoroethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 115409398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).