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

C7H5BrF4N2O2 — CID 114676158

IUPAC5-bromo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OCC(F)(F)C(F)F)c1Br
InChIInChI=1S/C7H5BrF4N2O2/c8-3-4(15)13-2-14-5(3)16-1-7(11,12)6(9)10/h2,6H,1H2,(H,13,14,15)
InChIKeyZVHKQUNTOASIJN-UHFFFAOYSA-N
MW305.03 g/mol
LogP1.81
Rot. Bonds4

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

5-bromo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one (PubChem CID 114676158) has the molecular formula C7H5BrF4N2O2 and a molecular weight of 305.03 g/mol. Its IUPAC name is 5-bromo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one
PubChem CID114676158
Molecular FormulaC7H5BrF4N2O2
Molecular Weight305.03 g/mol
Exact Mass303.95
IUPAC Name5-bromo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OCC(F)(F)C(F)F)c1Br
InChIInChI=1S/C7H5BrF4N2O2/c8-3-4(15)13-2-14-5(3)16-1-7(11,12)6(9)10/h2,6H,1H2,(H,13,14,15)
InChIKeyZVHKQUNTOASIJN-UHFFFAOYSA-N
XLogP1.81
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.03
LogP ≤ 51.81
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-tetrafluoropropoxy)-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

Related Compounds

4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one
CID 103240406
4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
CID 103241792
5-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1H-pyrimidin-6-one
CID 102722621
5-bromo-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
CID 103241784
5-iodo-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
CID 113792787
5-iodo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
CID 114675907
5-bromo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
CID 114675908
5-iodo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one
CID 114676157
5-bromo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one
CID 114676492
4-(2,2-difluoroethoxy)-5-iodo-1H-pyrimidin-6-one
CID 114676545
5-bromo-4-(2,2-difluoroethoxy)-1H-pyrimidin-6-one
CID 114676546
5-bromo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one
CID 114676552

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one (CID 114676158) is 5-bromo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one is O=c1[nH]cnc(OCC(F)(F)C(F)F)c1Br.
What is the InChIKey of 5-bromo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one?
The InChIKey is ZVHKQUNTOASIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrF4N2O2/c8-3-4(15)13-2-14-5(3)16-1-7(11,12)6(9)10/h2,6H,1H2,(H,13,14,15).
What are the key properties of 5-bromo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one?
5-bromo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one has a molecular weight of 305.03 g/mol, XLogP of 1.81, 4 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-tetrafluoropropoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 114676158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).