5-bromo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one

C6H4BrF3N2O — CID 66316775

IUPAC5-bromo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CC(F)(F)F)ncc1Br
InChIInChI=1S/C6H4BrF3N2O/c7-3-2-11-4(12-5(3)13)1-6(8,9)10/h2H,1H2,(H,11,12,13)
InChIKeyPCVIPOHGENVNFD-UHFFFAOYSA-N
MW257.01 g/mol
LogP1.64
Rot. Bonds1

About 5-bromo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one

5-bromo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one (PubChem CID 66316775) has the molecular formula C6H4BrF3N2O and a molecular weight of 257.01 g/mol. Its IUPAC name is 5-bromo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
PubChem CID66316775
Molecular FormulaC6H4BrF3N2O
Molecular Weight257.01 g/mol
Exact Mass255.95
IUPAC Name5-bromo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CC(F)(F)F)ncc1Br
InChIInChI=1S/C6H4BrF3N2O/c7-3-2-11-4(12-5(3)13)1-6(8,9)10/h2H,1H2,(H,11,12,13)
InChIKeyPCVIPOHGENVNFD-UHFFFAOYSA-N
XLogP1.64
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.01
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one (CID 66316775) is 5-bromo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one is O=c1[nH]c(CC(F)(F)F)ncc1Br.
What is the InChIKey of 5-bromo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The InChIKey is PCVIPOHGENVNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrF3N2O/c7-3-2-11-4(12-5(3)13)1-6(8,9)10/h2H,1H2,(H,11,12,13).
What are the key properties of 5-bromo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
5-bromo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one has a molecular weight of 257.01 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 66316775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).