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

C9H10BrF3N2O2 — CID 136890441

IUPAC5-bromo-4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCCc1nc(COCC(F)(F)F)[nH]c(=O)c1Br
InChIInChI=1S/C9H10BrF3N2O2/c1-2-5-7(10)8(16)15-6(14-5)3-17-4-9(11,12)13/h2-4H2,1H3,(H,14,15,16)
InChIKeyAPAYOARLSQVAKO-UHFFFAOYSA-N
MW315.09 g/mol
LogP2.17
Rot. Bonds4

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

5-bromo-4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890441) has the molecular formula C9H10BrF3N2O2 and a molecular weight of 315.09 g/mol. Its IUPAC name is 5-bromo-4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890441
Molecular FormulaC9H10BrF3N2O2
Molecular Weight315.09 g/mol
Exact Mass313.99
IUPAC Name5-bromo-4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCCc1nc(COCC(F)(F)F)[nH]c(=O)c1Br
InChIInChI=1S/C9H10BrF3N2O2/c1-2-5-7(10)8(16)15-6(14-5)3-17-4-9(11,12)13/h2-4H2,1H3,(H,14,15,16)
InChIKeyAPAYOARLSQVAKO-UHFFFAOYSA-N
XLogP2.17
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.09
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
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-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890405
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
5-ethyl-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890412

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (CID 136890441) is 5-bromo-4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is CCc1nc(COCC(F)(F)F)[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is APAYOARLSQVAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF3N2O2/c1-2-5-7(10)8(16)15-6(14-5)3-17-4-9(11,12)13/h2-4H2,1H3,(H,14,15,16).
What are the key properties of 5-bromo-4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
5-bromo-4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 315.09 g/mol, XLogP of 2.17, 4 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-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).