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

C5H4BBrF3N2O- — CID 66308318

IUPAC(5-bromo-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
SMILESO=c1c(Br)cncn1C[B-](F)(F)F
InChIInChI=1S/C5H4BBrF3N2O/c7-4-1-11-3-12(5(4)13)2-6(8,9)10/h1,3H,2H2/q-1
InChIKeyUQLGPVLRNPYUNM-UHFFFAOYSA-N
MW255.81 g/mol
LogP1.39
Rot. Bonds2

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

(5-bromo-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide (PubChem CID 66308318) has the molecular formula C5H4BBrF3N2O- and a molecular weight of 255.81 g/mol. Its IUPAC name is (5-bromo-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide.

Molecular Properties

Compound Name(5-bromo-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
PubChem CID66308318
Molecular FormulaC5H4BBrF3N2O-
Molecular Weight255.81 g/mol
Exact Mass254.96
IUPAC Name(5-bromo-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
SMILESO=c1c(Br)cncn1C[B-](F)(F)F
InChIInChI=1S/C5H4BBrF3N2O/c7-4-1-11-3-12(5(4)13)2-6(8,9)10/h1,3H,2H2/q-1
InChIKeyUQLGPVLRNPYUNM-UHFFFAOYSA-N
XLogP1.39
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.81
LogP ≤ 51.39
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 (5-bromo-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide?
The IUPAC name of (5-bromo-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide (CID 66308318) is (5-bromo-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide.
What is the SMILES notation for (5-bromo-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide?
The canonical SMILES for (5-bromo-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide is O=c1c(Br)cncn1C[B-](F)(F)F.
What is the InChIKey of (5-bromo-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide?
The InChIKey is UQLGPVLRNPYUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BBrF3N2O/c7-4-1-11-3-12(5(4)13)2-6(8,9)10/h1,3H,2H2/q-1.
What are the key properties of (5-bromo-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide?
(5-bromo-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide has a molecular weight of 255.81 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide is sourced from PubChem (CID 66308318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).