potassium trifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide

C6H6BF3IKN2O — CID 66342287

IUPACpotassium trifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide
SMILESCc1ncc(I)c(=O)n1C[B-](F)(F)F.[K+]
InChIInChI=1S/C6H6BF3IN2O.K/c1-4-12-2-5(11)6(14)13(4)3-7(8,9)10;/h2H,3H2,1H3;/q-1;+1
InChIKeyBNIPNFRBRXUAIZ-UHFFFAOYSA-N
MW355.94 g/mol
LogP-1.45
Rot. Bonds2

About potassium trifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide

potassium trifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide (PubChem CID 66342287) has the molecular formula C6H6BF3IKN2O and a molecular weight of 355.94 g/mol. Its IUPAC name is potassium trifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide
PubChem CID66342287
Molecular FormulaC6H6BF3IKN2O
Molecular Weight355.94 g/mol
Exact Mass355.92
IUPAC Namepotassium trifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide
SMILESCc1ncc(I)c(=O)n1C[B-](F)(F)F.[K+]
InChIInChI=1S/C6H6BF3IN2O.K/c1-4-12-2-5(11)6(14)13(4)3-7(8,9)10;/h2H,3H2,1H3;/q-1;+1
InChIKeyBNIPNFRBRXUAIZ-UHFFFAOYSA-N
XLogP-1.45
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.94
LogP ≤ 5-1.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide?
The IUPAC name of potassium trifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide (CID 66342287) is potassium trifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide.
What is the SMILES notation for potassium trifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide?
The canonical SMILES for potassium trifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide is Cc1ncc(I)c(=O)n1C[B-](F)(F)F.[K+].
What is the InChIKey of potassium trifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide?
The InChIKey is BNIPNFRBRXUAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BF3IN2O.K/c1-4-12-2-5(11)6(14)13(4)3-7(8,9)10;/h2H,3H2,1H3;/q-1;+1.
What are the key properties of potassium trifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide?
potassium trifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide has a molecular weight of 355.94 g/mol, XLogP of -1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide is sourced from PubChem (CID 66342287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).