5-bromo-4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one

C11H13BrF2N2O2 — CID 136842467

IUPAC5-bromo-4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCOCC(F)F)nc(C2CC2)c1Br
InChIInChI=1S/C11H13BrF2N2O2/c12-9-10(6-1-2-6)15-8(16-11(9)17)3-4-18-5-7(13)14/h6-7H,1-5H2,(H,15,16,17)
InChIKeyGQYQUCOKNXSFFZ-UHFFFAOYSA-N
MW323.14 g/mol
LogP2.23
Rot. Bonds6

About 5-bromo-4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one

5-bromo-4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one (PubChem CID 136842467) has the molecular formula C11H13BrF2N2O2 and a molecular weight of 323.14 g/mol. Its IUPAC name is 5-bromo-4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
PubChem CID136842467
Molecular FormulaC11H13BrF2N2O2
Molecular Weight323.14 g/mol
Exact Mass322.01
IUPAC Name5-bromo-4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCOCC(F)F)nc(C2CC2)c1Br
InChIInChI=1S/C11H13BrF2N2O2/c12-9-10(6-1-2-6)15-8(16-11(9)17)3-4-18-5-7(13)14/h6-7H,1-5H2,(H,15,16,17)
InChIKeyGQYQUCOKNXSFFZ-UHFFFAOYSA-N
XLogP2.23
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 52.23
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-cyclopropyl-2-[2-(2,2-difluoroethoxy)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-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136225276
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-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288757
5-bromo-4-cyclopropyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288773
5-bromo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136298546
5-bromo-4-(2-methylpropyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136299009
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-pyrimidin-6-one
CID 136842448
5-bromo-4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842449
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-pyrimidin-6-one
CID 136842451
5-bromo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842452

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one (CID 136842467) is 5-bromo-4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one is O=c1[nH]c(CCOCC(F)F)nc(C2CC2)c1Br.
What is the InChIKey of 5-bromo-4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The InChIKey is GQYQUCOKNXSFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF2N2O2/c12-9-10(6-1-2-6)15-8(16-11(9)17)3-4-18-5-7(13)14/h6-7H,1-5H2,(H,15,16,17).
What are the key properties of 5-bromo-4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one?
5-bromo-4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one has a molecular weight of 323.14 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136842467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).