trifluoro-[(6-oxopyrimidin-1-yl)methyl]boranuide

C5H5BF3N2O- — CID 63794040

IUPACtrifluoro-[(6-oxopyrimidin-1-yl)methyl]boranuide
SMILESO=c1ccncn1C[B-](F)(F)F
InChIInChI=1S/C5H5BF3N2O/c7-6(8,9)3-11-4-10-2-1-5(11)12/h1-2,4H,3H2/q-1
InChIKeySYSZOHVBEKWJON-UHFFFAOYSA-N
MW176.91 g/mol
LogP0.63
Rot. Bonds2

About trifluoro-[(6-oxopyrimidin-1-yl)methyl]boranuide

trifluoro-[(6-oxopyrimidin-1-yl)methyl]boranuide (PubChem CID 63794040) has the molecular formula C5H5BF3N2O- and a molecular weight of 176.91 g/mol. Its IUPAC name is trifluoro-[(6-oxopyrimidin-1-yl)methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[(6-oxopyrimidin-1-yl)methyl]boranuide
PubChem CID63794040
Molecular FormulaC5H5BF3N2O-
Molecular Weight176.91 g/mol
Exact Mass177.05
IUPAC Nametrifluoro-[(6-oxopyrimidin-1-yl)methyl]boranuide
SMILESO=c1ccncn1C[B-](F)(F)F
InChIInChI=1S/C5H5BF3N2O/c7-6(8,9)3-11-4-10-2-1-5(11)12/h1-2,4H,3H2/q-1
InChIKeySYSZOHVBEKWJON-UHFFFAOYSA-N
XLogP0.63
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.91
LogP ≤ 50.63
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 trifluoro-[(6-oxopyrimidin-1-yl)methyl]boranuide?
The IUPAC name of trifluoro-[(6-oxopyrimidin-1-yl)methyl]boranuide (CID 63794040) is trifluoro-[(6-oxopyrimidin-1-yl)methyl]boranuide.
What is the SMILES notation for trifluoro-[(6-oxopyrimidin-1-yl)methyl]boranuide?
The canonical SMILES for trifluoro-[(6-oxopyrimidin-1-yl)methyl]boranuide is O=c1ccncn1C[B-](F)(F)F.
What is the InChIKey of trifluoro-[(6-oxopyrimidin-1-yl)methyl]boranuide?
The InChIKey is SYSZOHVBEKWJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BF3N2O/c7-6(8,9)3-11-4-10-2-1-5(11)12/h1-2,4H,3H2/q-1.
What are the key properties of trifluoro-[(6-oxopyrimidin-1-yl)methyl]boranuide?
trifluoro-[(6-oxopyrimidin-1-yl)methyl]boranuide has a molecular weight of 176.91 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[(6-oxopyrimidin-1-yl)methyl]boranuide is sourced from PubChem (CID 63794040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).