5-bromo-6-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one

C9H10BrF3N2O2 — CID 66310678

IUPAC5-bromo-6-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
SMILESCc1ncn(CCOCC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C9H10BrF3N2O2/c1-6-7(10)8(16)15(5-14-6)2-3-17-4-9(11,12)13/h5H,2-4H2,1H3
InChIKeyROJAOBUVXADOJN-UHFFFAOYSA-N
MW315.09 g/mol
LogP1.89
Rot. Bonds4

About 5-bromo-6-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one

5-bromo-6-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one (PubChem CID 66310678) has the molecular formula C9H10BrF3N2O2 and a molecular weight of 315.09 g/mol. Its IUPAC name is 5-bromo-6-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
PubChem CID66310678
Molecular FormulaC9H10BrF3N2O2
Molecular Weight315.09 g/mol
Exact Mass313.99
IUPAC Name5-bromo-6-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
SMILESCc1ncn(CCOCC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C9H10BrF3N2O2/c1-6-7(10)8(16)15(5-14-6)2-3-17-4-9(11,12)13/h5H,2-4H2,1H3
InChIKeyROJAOBUVXADOJN-UHFFFAOYSA-N
XLogP1.89
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.09
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Methoxyethyl)-6-(trifluoromethyl)pyrimidin-4-one
CID 21510787
5-Bromo-6-methyl-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 66307927
5-Bromo-6-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 66308124
5-Bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 66308926
5-Bromo-6-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 66310899
5-Iodo-6-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 66340651
5-Iodo-6-methyl-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 66342885
2-Methoxy-6-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 79375940
Ethyl 2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2-fluoroacetate
CID 81298161
5-Bromo-6-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705703
5-Bromo-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 114583703
5-Bromo-6-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 115517828

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one (CID 66310678) is 5-bromo-6-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one is Cc1ncn(CCOCC(F)(F)F)c(=O)c1Br.
What is the InChIKey of 5-bromo-6-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The InChIKey is ROJAOBUVXADOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF3N2O2/c1-6-7(10)8(16)15(5-14-6)2-3-17-4-9(11,12)13/h5H,2-4H2,1H3.
What are the key properties of 5-bromo-6-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
5-bromo-6-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one has a molecular weight of 315.09 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one is sourced from PubChem (CID 66310678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).