5-bromo-4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one

C12H16BrF3N2O2 — CID 136842455

IUPAC5-bromo-4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(CCOCC(F)(F)F)[nH]c(=O)c1Br
InChIInChI=1S/C12H16BrF3N2O2/c1-11(2,3)9-8(13)10(19)18-7(17-9)4-5-20-6-12(14,15)16/h4-6H2,1-3H3,(H,17,18,19)
InChIKeyPPMWFRPONTUZFK-UHFFFAOYSA-N
MW357.17 g/mol
LogP2.95
Rot. Bonds4

About 5-bromo-4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one

5-bromo-4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (PubChem CID 136842455) has the molecular formula C12H16BrF3N2O2 and a molecular weight of 357.17 g/mol. Its IUPAC name is 5-bromo-4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
PubChem CID136842455
Molecular FormulaC12H16BrF3N2O2
Molecular Weight357.17 g/mol
Exact Mass356.03
IUPAC Name5-bromo-4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(CCOCC(F)(F)F)[nH]c(=O)c1Br
InChIInChI=1S/C12H16BrF3N2O2/c1-11(2,3)9-8(13)10(19)18-7(17-9)4-5-20-6-12(14,15)16/h4-6H2,1-3H3,(H,17,18,19)
InChIKeyPPMWFRPONTUZFK-UHFFFAOYSA-N
XLogP2.95
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.17
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-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

5-bromo-4-propyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136225003
5-bromo-4-tert-butyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136225350
5-bromo-4-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136256748
5-bromo-4-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136257094
5-bromo-4-propyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288744
5-bromo-4-tert-butyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288748
5-bromo-4-ethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288753
5-bromo-4-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288757
4-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842426
4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842427
2-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1H-pyrimidin-6-one
CID 136842429
5-ethyl-4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842431

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (CID 136842455) is 5-bromo-4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is CC(C)(C)c1nc(CCOCC(F)(F)F)[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The InChIKey is PPMWFRPONTUZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF3N2O2/c1-11(2,3)9-8(13)10(19)18-7(17-9)4-5-20-6-12(14,15)16/h4-6H2,1-3H3,(H,17,18,19).
What are the key properties of 5-bromo-4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
5-bromo-4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one has a molecular weight of 357.17 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136842455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).