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

C6H4BrF3N2OS — CID 135804108

IUPAC5-bromo-2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCSc1nc(C(F)(F)F)c(Br)c(=O)[nH]1
InChIInChI=1S/C6H4BrF3N2OS/c1-14-5-11-3(6(8,9)10)2(7)4(13)12-5/h1H3,(H,11,12,13)
InChIKeyJXGDPHLUSSRZTO-UHFFFAOYSA-N
MW289.08 g/mol
LogP2.27
Rot. Bonds1

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

5-bromo-2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135804108) has the molecular formula C6H4BrF3N2OS and a molecular weight of 289.08 g/mol. Its IUPAC name is 5-bromo-2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135804108
Molecular FormulaC6H4BrF3N2OS
Molecular Weight289.08 g/mol
Exact Mass287.92
IUPAC Name5-bromo-2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCSc1nc(C(F)(F)F)c(Br)c(=O)[nH]1
InChIInChI=1S/C6H4BrF3N2OS/c1-14-5-11-3(6(8,9)10)2(7)4(13)12-5/h1H3,(H,11,12,13)
InChIKeyJXGDPHLUSSRZTO-UHFFFAOYSA-N
XLogP2.27
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.08
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135804108) is 5-bromo-2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is CSc1nc(C(F)(F)F)c(Br)c(=O)[nH]1.
What is the InChIKey of 5-bromo-2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is JXGDPHLUSSRZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrF3N2OS/c1-14-5-11-3(6(8,9)10)2(7)4(13)12-5/h1H3,(H,11,12,13).
What are the key properties of 5-bromo-2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-bromo-2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 289.08 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135804108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).