potassium (5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide

C6H6BBrF3KN2O — CID 66307790

IUPACpotassium (5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
SMILESCc1ncc(Br)c(=O)n1C[B-](F)(F)F.[K+]
InChIInChI=1S/C6H6BBrF3N2O.K/c1-4-12-2-5(8)6(14)13(4)3-7(9,10)11;/h2H,3H2,1H3;/q-1;+1
InChIKeyKRCKTIUDRLUVJZ-UHFFFAOYSA-N
MW308.94 g/mol
LogP-1.30
Rot. Bonds2

About potassium (5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide

potassium (5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide (PubChem CID 66307790) has the molecular formula C6H6BBrF3KN2O and a molecular weight of 308.94 g/mol. Its IUPAC name is potassium (5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide.

Molecular Properties

Compound Namepotassium (5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
PubChem CID66307790
Molecular FormulaC6H6BBrF3KN2O
Molecular Weight308.94 g/mol
Exact Mass307.93
IUPAC Namepotassium (5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
SMILESCc1ncc(Br)c(=O)n1C[B-](F)(F)F.[K+]
InChIInChI=1S/C6H6BBrF3N2O.K/c1-4-12-2-5(8)6(14)13(4)3-7(9,10)11;/h2H,3H2,1H3;/q-1;+1
InChIKeyKRCKTIUDRLUVJZ-UHFFFAOYSA-N
XLogP-1.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.94
LogP ≤ 5-1.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium (5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide?
The IUPAC name of potassium (5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide (CID 66307790) is potassium (5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide.
What is the SMILES notation for potassium (5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide?
The canonical SMILES for potassium (5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide is Cc1ncc(Br)c(=O)n1C[B-](F)(F)F.[K+].
What is the InChIKey of potassium (5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide?
The InChIKey is KRCKTIUDRLUVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BBrF3N2O.K/c1-4-12-2-5(8)6(14)13(4)3-7(9,10)11;/h2H,3H2,1H3;/q-1;+1.
What are the key properties of potassium (5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide?
potassium (5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide has a molecular weight of 308.94 g/mol, XLogP of -1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide is sourced from PubChem (CID 66307790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).