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

C9H11BrF2N2O2 — CID 136842448

IUPAC5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(CCOCC(F)F)[nH]c(=O)c1Br
InChIInChI=1S/C9H11BrF2N2O2/c1-5-8(10)9(15)14-7(13-5)2-3-16-4-6(11)12/h6H,2-4H2,1H3,(H,13,14,15)
InChIKeyWVVKYOCQLGKVLI-UHFFFAOYSA-N
MW297.10 g/mol
LogP1.67
Rot. Bonds5

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

5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 136842448) has the molecular formula C9H11BrF2N2O2 and a molecular weight of 297.10 g/mol. Its IUPAC name is 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID136842448
Molecular FormulaC9H11BrF2N2O2
Molecular Weight297.10 g/mol
Exact Mass296.00
IUPAC Name5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(CCOCC(F)F)[nH]c(=O)c1Br
InChIInChI=1S/C9H11BrF2N2O2/c1-5-8(10)9(15)14-7(13-5)2-3-16-4-6(11)12/h6H,2-4H2,1H3,(H,13,14,15)
InChIKeyWVVKYOCQLGKVLI-UHFFFAOYSA-N
XLogP1.67
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.10
LogP ≤ 51.67
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-2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one
CID 103146619
5-bromo-4-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146620
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146644
5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146645
5-bromo-4-(methoxymethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136225090
5-fluoro-2-(2-methoxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136228905
5-bromo-4-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136256356
5-bromo-4-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136256748
5-bromo-4-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288740
5-bromo-4-(methoxymethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288763
2-(2-ethoxyethyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136745765
5-fluoro-2-[2-(2-methoxyethoxy)ethyl]-4-methyl-1H-pyrimidin-6-one
CID 136780889

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-pyrimidin-6-one (CID 136842448) is 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-pyrimidin-6-one is Cc1nc(CCOCC(F)F)[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is WVVKYOCQLGKVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF2N2O2/c1-5-8(10)9(15)14-7(13-5)2-3-16-4-6(11)12/h6H,2-4H2,1H3,(H,13,14,15).
What are the key properties of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-pyrimidin-6-one?
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 297.10 g/mol, XLogP of 1.67, 5 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-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136842448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).