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

C10H11BrF4N2O2 — CID 136890440

IUPAC5-bromo-4-ethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESCCc1nc(COCC(F)(F)C(F)F)[nH]c(=O)c1Br
InChIInChI=1S/C10H11BrF4N2O2/c1-2-5-7(11)8(18)17-6(16-5)3-19-4-10(14,15)9(12)13/h9H,2-4H2,1H3,(H,16,17,18)
InChIKeyOPQAJDHEEREANG-UHFFFAOYSA-N
MW347.11 g/mol
LogP2.51
Rot. Bonds6

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

5-bromo-4-ethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890440) has the molecular formula C10H11BrF4N2O2 and a molecular weight of 347.11 g/mol. Its IUPAC name is 5-bromo-4-ethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-ethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890440
Molecular FormulaC10H11BrF4N2O2
Molecular Weight347.11 g/mol
Exact Mass345.99
IUPAC Name5-bromo-4-ethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESCCc1nc(COCC(F)(F)C(F)F)[nH]c(=O)c1Br
InChIInChI=1S/C10H11BrF4N2O2/c1-2-5-7(11)8(18)17-6(16-5)3-19-4-10(14,15)9(12)13/h9H,2-4H2,1H3,(H,16,17,18)
InChIKeyOPQAJDHEEREANG-UHFFFAOYSA-N
XLogP2.51
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.11
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
5-bromo-4-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842454
5-bromo-4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842455
5-bromo-4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842458
5-bromo-4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842461
4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890404
4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890406
4-ethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890407
4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890408
4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890409
5-ethyl-4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890411

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-ethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-ethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (CID 136890440) is 5-bromo-4-ethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-ethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-ethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is CCc1nc(COCC(F)(F)C(F)F)[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-ethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is OPQAJDHEEREANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF4N2O2/c1-2-5-7(11)8(18)17-6(16-5)3-19-4-10(14,15)9(12)13/h9H,2-4H2,1H3,(H,16,17,18).
What are the key properties of 5-bromo-4-ethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
5-bromo-4-ethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 347.11 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-ethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).