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

C5H4BBrF3KN2O — CID 66308317

IUPACpotassium (5-bromo-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
SMILESO=c1c(Br)cncn1C[B-](F)(F)F.[K+]
InChIInChI=1S/C5H4BBrF3N2O.K/c7-4-1-11-3-12(5(4)13)2-6(8,9)10;/h1,3H,2H2;/q-1;+1
InChIKeyZKVHFVVWUUQQEG-UHFFFAOYSA-N
MW294.91 g/mol
LogP-1.60
Rot. Bonds2

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

potassium (5-bromo-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide (PubChem CID 66308317) has the molecular formula C5H4BBrF3KN2O and a molecular weight of 294.91 g/mol. Its IUPAC name is potassium (5-bromo-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide.

Molecular Properties

Compound Namepotassium (5-bromo-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
PubChem CID66308317
Molecular FormulaC5H4BBrF3KN2O
Molecular Weight294.91 g/mol
Exact Mass293.92
IUPAC Namepotassium (5-bromo-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
SMILESO=c1c(Br)cncn1C[B-](F)(F)F.[K+]
InChIInChI=1S/C5H4BBrF3N2O.K/c7-4-1-11-3-12(5(4)13)2-6(8,9)10;/h1,3H,2H2;/q-1;+1
InChIKeyZKVHFVVWUUQQEG-UHFFFAOYSA-N
XLogP-1.60
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.91
LogP ≤ 5-1.60
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-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide?
The IUPAC name of potassium (5-bromo-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide (CID 66308317) is potassium (5-bromo-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide.
What is the SMILES notation for potassium (5-bromo-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide?
The canonical SMILES for potassium (5-bromo-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide is O=c1c(Br)cncn1C[B-](F)(F)F.[K+].
What is the InChIKey of potassium (5-bromo-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide?
The InChIKey is ZKVHFVVWUUQQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BBrF3N2O.K/c7-4-1-11-3-12(5(4)13)2-6(8,9)10;/h1,3H,2H2;/q-1;+1.
What are the key properties of potassium (5-bromo-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide?
potassium (5-bromo-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide has a molecular weight of 294.91 g/mol, XLogP of -1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (5-bromo-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide is sourced from PubChem (CID 66308317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).