5-bromo-3-methyl-6-(trifluoromethyl)pyrimidin-4-one

C6H4BrF3N2O — CID 165470587

IUPAC5-bromo-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCn1cnc(C(F)(F)F)c(Br)c1=O
InChIInChI=1S/C6H4BrF3N2O/c1-12-2-11-4(6(8,9)10)3(7)5(12)13/h2H,1H3
InChIKeyFMDGPINWBWTMBE-UHFFFAOYSA-N
MW257.01 g/mol
LogP1.56
Rot. Bonds

About 5-bromo-3-methyl-6-(trifluoromethyl)pyrimidin-4-one

5-bromo-3-methyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 165470587) has the molecular formula C6H4BrF3N2O and a molecular weight of 257.01 g/mol. Its IUPAC name is 5-bromo-3-methyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID165470587
Molecular FormulaC6H4BrF3N2O
Molecular Weight257.01 g/mol
Exact Mass255.95
IUPAC Name5-bromo-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCn1cnc(C(F)(F)F)c(Br)c1=O
InChIInChI=1S/C6H4BrF3N2O/c1-12-2-11-4(6(8,9)10)3(7)5(12)13/h2H,1H3
InChIKeyFMDGPINWBWTMBE-UHFFFAOYSA-N
XLogP1.56
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.01
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-methyl-6-(trifluoromethyl)pyrimidin-4-one (CID 165470587) is 5-bromo-3-methyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-methyl-6-(trifluoromethyl)pyrimidin-4-one is Cn1cnc(C(F)(F)F)c(Br)c1=O.
What is the InChIKey of 5-bromo-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is FMDGPINWBWTMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrF3N2O/c1-12-2-11-4(6(8,9)10)3(7)5(12)13/h2H,1H3.
What are the key properties of 5-bromo-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
5-bromo-3-methyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 257.01 g/mol, XLogP of 1.56, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 165470587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).