5-bromo-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one

C7H4BrF5N2O2 — CID 103241784

IUPAC5-bromo-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OCC(F)(F)C(F)(F)F)c1Br
InChIInChI=1S/C7H4BrF5N2O2/c8-3-4(16)14-2-15-5(3)17-1-6(9,10)7(11,12)13/h2H,1H2,(H,14,15,16)
InChIKeyOXIAQLMRBJZGBM-UHFFFAOYSA-N
MW323.02 g/mol
LogP2.11
Rot. Bonds3

About 5-bromo-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one

5-bromo-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one (PubChem CID 103241784) has the molecular formula C7H4BrF5N2O2 and a molecular weight of 323.02 g/mol. Its IUPAC name is 5-bromo-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
PubChem CID103241784
Molecular FormulaC7H4BrF5N2O2
Molecular Weight323.02 g/mol
Exact Mass321.94
IUPAC Name5-bromo-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OCC(F)(F)C(F)(F)F)c1Br
InChIInChI=1S/C7H4BrF5N2O2/c8-3-4(16)14-2-15-5(3)17-1-6(9,10)7(11,12)13/h2H,1H2,(H,14,15,16)
InChIKeyOXIAQLMRBJZGBM-UHFFFAOYSA-N
XLogP2.11
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.02
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-4-(2,2,3,3,3-pentafluoropropoxy)-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 5-bromo-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one (CID 103241784) is 5-bromo-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one is O=c1[nH]cnc(OCC(F)(F)C(F)(F)F)c1Br.
What is the InChIKey of 5-bromo-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one?
The InChIKey is OXIAQLMRBJZGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF5N2O2/c8-3-4(16)14-2-15-5(3)17-1-6(9,10)7(11,12)13/h2H,1H2,(H,14,15,16).
What are the key properties of 5-bromo-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one?
5-bromo-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one has a molecular weight of 323.02 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 103241784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).