(2,6-dioxo-3-propylpyrimidin-1-yl)methyl-trifluoroboranuide

C8H11BF3N2O2- — CID 55239956

IUPAC(2,6-dioxo-3-propylpyrimidin-1-yl)methyl-trifluoroboranuide
SMILESCCCn1ccc(=O)n(C[B-](F)(F)F)c1=O
InChIInChI=1S/C8H11BF3N2O2/c1-2-4-13-5-3-7(15)14(8(13)16)6-9(10,11)12/h3,5H,2,4,6H2,1H3/q-1
InChIKeyMDEZRRGOXHBLQN-UHFFFAOYSA-N
MW234.99 g/mol
LogP0.81
Rot. Bonds4

About (2,6-dioxo-3-propylpyrimidin-1-yl)methyl-trifluoroboranuide

(2,6-dioxo-3-propylpyrimidin-1-yl)methyl-trifluoroboranuide (PubChem CID 55239956) has the molecular formula C8H11BF3N2O2- and a molecular weight of 234.99 g/mol. Its IUPAC name is (2,6-dioxo-3-propylpyrimidin-1-yl)methyl-trifluoroboranuide.

Molecular Properties

Compound Name(2,6-dioxo-3-propylpyrimidin-1-yl)methyl-trifluoroboranuide
PubChem CID55239956
Molecular FormulaC8H11BF3N2O2-
Molecular Weight234.99 g/mol
Exact Mass235.09
IUPAC Name(2,6-dioxo-3-propylpyrimidin-1-yl)methyl-trifluoroboranuide
SMILESCCCn1ccc(=O)n(C[B-](F)(F)F)c1=O
InChIInChI=1S/C8H11BF3N2O2/c1-2-4-13-5-3-7(15)14(8(13)16)6-9(10,11)12/h3,5H,2,4,6H2,1H3/q-1
InChIKeyMDEZRRGOXHBLQN-UHFFFAOYSA-N
XLogP0.81
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.99
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2,6-dioxo-3-propylpyrimidin-1-yl)methyl-trifluoroboranuide?
The IUPAC name of (2,6-dioxo-3-propylpyrimidin-1-yl)methyl-trifluoroboranuide (CID 55239956) is (2,6-dioxo-3-propylpyrimidin-1-yl)methyl-trifluoroboranuide.
What is the SMILES notation for (2,6-dioxo-3-propylpyrimidin-1-yl)methyl-trifluoroboranuide?
The canonical SMILES for (2,6-dioxo-3-propylpyrimidin-1-yl)methyl-trifluoroboranuide is CCCn1ccc(=O)n(C[B-](F)(F)F)c1=O.
What is the InChIKey of (2,6-dioxo-3-propylpyrimidin-1-yl)methyl-trifluoroboranuide?
The InChIKey is MDEZRRGOXHBLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BF3N2O2/c1-2-4-13-5-3-7(15)14(8(13)16)6-9(10,11)12/h3,5H,2,4,6H2,1H3/q-1.
What are the key properties of (2,6-dioxo-3-propylpyrimidin-1-yl)methyl-trifluoroboranuide?
(2,6-dioxo-3-propylpyrimidin-1-yl)methyl-trifluoroboranuide has a molecular weight of 234.99 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dioxo-3-propylpyrimidin-1-yl)methyl-trifluoroboranuide is sourced from PubChem (CID 55239956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).