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

C11H15BrF2N2O2 — CID 136842451

IUPAC5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1nc(CCOCC(F)F)[nH]c(=O)c1Br
InChIInChI=1S/C11H15BrF2N2O2/c1-2-3-7-10(12)11(17)16-9(15-7)4-5-18-6-8(13)14/h8H,2-6H2,1H3,(H,15,16,17)
InChIKeyYQHINGHIUZBADJ-UHFFFAOYSA-N
MW325.15 g/mol
LogP2.31
Rot. Bonds7

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

5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-pyrimidin-6-one (PubChem CID 136842451) has the molecular formula C11H15BrF2N2O2 and a molecular weight of 325.15 g/mol. Its IUPAC name is 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-pyrimidin-6-one
PubChem CID136842451
Molecular FormulaC11H15BrF2N2O2
Molecular Weight325.15 g/mol
Exact Mass324.03
IUPAC Name5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1nc(CCOCC(F)F)[nH]c(=O)c1Br
InChIInChI=1S/C11H15BrF2N2O2/c1-2-3-7-10(12)11(17)16-9(15-7)4-5-18-6-8(13)14/h8H,2-6H2,1H3,(H,15,16,17)
InChIKeyYQHINGHIUZBADJ-UHFFFAOYSA-N
XLogP2.31
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.15
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-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
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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-pyrimidin-6-one (CID 136842451) is 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-pyrimidin-6-one is CCCc1nc(CCOCC(F)F)[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-pyrimidin-6-one?
The InChIKey is YQHINGHIUZBADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrF2N2O2/c1-2-3-7-10(12)11(17)16-9(15-7)4-5-18-6-8(13)14/h8H,2-6H2,1H3,(H,15,16,17).
What are the key properties of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-pyrimidin-6-one?
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-pyrimidin-6-one has a molecular weight of 325.15 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136842451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).