potassium (4,6-dimethyl-2-oxopyrimidin-1-yl)methyl-trifluoroboranuide

C7H9BF3KN2O — CID 63701509

IUPACpotassium (4,6-dimethyl-2-oxopyrimidin-1-yl)methyl-trifluoroboranuide
SMILESCc1cc(C)n(C[B-](F)(F)F)c(=O)n1.[K+]
InChIInChI=1S/C7H9BF3N2O.K/c1-5-3-6(2)13(7(14)12-5)4-8(9,10)11;/h3H,4H2,1-2H3;/q-1;+1
InChIKeyCQQSXFZMJNUMJQ-UHFFFAOYSA-N
MW244.07 g/mol
LogP-1.75
Rot. Bonds2

About potassium (4,6-dimethyl-2-oxopyrimidin-1-yl)methyl-trifluoroboranuide

potassium (4,6-dimethyl-2-oxopyrimidin-1-yl)methyl-trifluoroboranuide (PubChem CID 63701509) has the molecular formula C7H9BF3KN2O and a molecular weight of 244.07 g/mol. Its IUPAC name is potassium (4,6-dimethyl-2-oxopyrimidin-1-yl)methyl-trifluoroboranuide.

Molecular Properties

Compound Namepotassium (4,6-dimethyl-2-oxopyrimidin-1-yl)methyl-trifluoroboranuide
PubChem CID63701509
Molecular FormulaC7H9BF3KN2O
Molecular Weight244.07 g/mol
Exact Mass244.04
IUPAC Namepotassium (4,6-dimethyl-2-oxopyrimidin-1-yl)methyl-trifluoroboranuide
SMILESCc1cc(C)n(C[B-](F)(F)F)c(=O)n1.[K+]
InChIInChI=1S/C7H9BF3N2O.K/c1-5-3-6(2)13(7(14)12-5)4-8(9,10)11;/h3H,4H2,1-2H3;/q-1;+1
InChIKeyCQQSXFZMJNUMJQ-UHFFFAOYSA-N
XLogP-1.75
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.07
LogP ≤ 5-1.75
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 (4,6-dimethyl-2-oxopyrimidin-1-yl)methyl-trifluoroboranuide?
The IUPAC name of potassium (4,6-dimethyl-2-oxopyrimidin-1-yl)methyl-trifluoroboranuide (CID 63701509) is potassium (4,6-dimethyl-2-oxopyrimidin-1-yl)methyl-trifluoroboranuide.
What is the SMILES notation for potassium (4,6-dimethyl-2-oxopyrimidin-1-yl)methyl-trifluoroboranuide?
The canonical SMILES for potassium (4,6-dimethyl-2-oxopyrimidin-1-yl)methyl-trifluoroboranuide is Cc1cc(C)n(C[B-](F)(F)F)c(=O)n1.[K+].
What is the InChIKey of potassium (4,6-dimethyl-2-oxopyrimidin-1-yl)methyl-trifluoroboranuide?
The InChIKey is CQQSXFZMJNUMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BF3N2O.K/c1-5-3-6(2)13(7(14)12-5)4-8(9,10)11;/h3H,4H2,1-2H3;/q-1;+1.
What are the key properties of potassium (4,6-dimethyl-2-oxopyrimidin-1-yl)methyl-trifluoroboranuide?
potassium (4,6-dimethyl-2-oxopyrimidin-1-yl)methyl-trifluoroboranuide has a molecular weight of 244.07 g/mol, XLogP of -1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (4,6-dimethyl-2-oxopyrimidin-1-yl)methyl-trifluoroboranuide is sourced from PubChem (CID 63701509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).