4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one

C6H3F5N2O — CID 135550576

IUPAC4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)C(F)(F)F)nc[nH]1
InChIInChI=1S/C6H3F5N2O/c7-5(8,6(9,10)11)3-1-4(14)13-2-12-3/h1-2H,(H,12,13,14)
InChIKeyLXVMDQNWDBEYDC-UHFFFAOYSA-N
MW214.09 g/mol
LogP1.42
Rot. Bonds1

About 4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one

4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one (PubChem CID 135550576) has the molecular formula C6H3F5N2O and a molecular weight of 214.09 g/mol. Its IUPAC name is 4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
PubChem CID135550576
Molecular FormulaC6H3F5N2O
Molecular Weight214.09 g/mol
Exact Mass214.02
IUPAC Name4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)C(F)(F)F)nc[nH]1
InChIInChI=1S/C6H3F5N2O/c7-5(8,6(9,10)11)3-1-4(14)13-2-12-3/h1-2H,(H,12,13,14)
InChIKeyLXVMDQNWDBEYDC-UHFFFAOYSA-N
XLogP1.42
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.09
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one (CID 135550576) is 4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)C(F)(F)F)nc[nH]1.
What is the InChIKey of 4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one?
The InChIKey is LXVMDQNWDBEYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F5N2O/c7-5(8,6(9,10)11)3-1-4(14)13-2-12-3/h1-2H,(H,12,13,14).
What are the key properties of 4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one?
4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one has a molecular weight of 214.09 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135550576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).