5-bromo-4-methyl-2-(trifluoromethyl)-1H-pyrimidin-6-one

C6H4BrF3N2O — CID 137251005

IUPAC5-bromo-4-methyl-2-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1nc(C(F)(F)F)[nH]c(=O)c1Br
InChIInChI=1S/C6H4BrF3N2O/c1-2-3(7)4(13)12-5(11-2)6(8,9)10/h1H3,(H,11,12,13)
InChIKeyXHYXKLZTEVJEMB-UHFFFAOYSA-N
MW257.01 g/mol
LogP1.86
Rot. Bonds

About 5-bromo-4-methyl-2-(trifluoromethyl)-1H-pyrimidin-6-one

5-bromo-4-methyl-2-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 137251005) has the molecular formula C6H4BrF3N2O and a molecular weight of 257.01 g/mol. Its IUPAC name is 5-bromo-4-methyl-2-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-methyl-2-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID137251005
Molecular FormulaC6H4BrF3N2O
Molecular Weight257.01 g/mol
Exact Mass255.95
IUPAC Name5-bromo-4-methyl-2-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1nc(C(F)(F)F)[nH]c(=O)c1Br
InChIInChI=1S/C6H4BrF3N2O/c1-2-3(7)4(13)12-5(11-2)6(8,9)10/h1H3,(H,11,12,13)
InChIKeyXHYXKLZTEVJEMB-UHFFFAOYSA-N
XLogP1.86
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.01
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-methyl-2-(trifluoromethyl)-1H-pyrimidin-6-one (CID 137251005) is 5-bromo-4-methyl-2-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-methyl-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-methyl-2-(trifluoromethyl)-1H-pyrimidin-6-one is Cc1nc(C(F)(F)F)[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-methyl-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is XHYXKLZTEVJEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrF3N2O/c1-2-3(7)4(13)12-5(11-2)6(8,9)10/h1H3,(H,11,12,13).
What are the key properties of 5-bromo-4-methyl-2-(trifluoromethyl)-1H-pyrimidin-6-one?
5-bromo-4-methyl-2-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 257.01 g/mol, XLogP of 1.86, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-2-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137251005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).