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

C7H9BF3N2O- — CID 63701510

IUPAC(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl-trifluoroboranuide
SMILESCc1cc(C)n(C[B-](F)(F)F)c(=O)n1
InChIInChI=1S/C7H9BF3N2O/c1-5-3-6(2)13(7(14)12-5)4-8(9,10)11/h3H,4H2,1-2H3/q-1
InChIKeyVYMZXOISXSJYHO-UHFFFAOYSA-N
MW204.97 g/mol
LogP1.25
Rot. Bonds2

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

(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl-trifluoroboranuide (PubChem CID 63701510) has the molecular formula C7H9BF3N2O- and a molecular weight of 204.97 g/mol. Its IUPAC name is (4,6-dimethyl-2-oxopyrimidin-1-yl)methyl-trifluoroboranuide.

Molecular Properties

Compound Name(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl-trifluoroboranuide
PubChem CID63701510
Molecular FormulaC7H9BF3N2O-
Molecular Weight204.97 g/mol
Exact Mass205.08
IUPAC Name(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl-trifluoroboranuide
SMILESCc1cc(C)n(C[B-](F)(F)F)c(=O)n1
InChIInChI=1S/C7H9BF3N2O/c1-5-3-6(2)13(7(14)12-5)4-8(9,10)11/h3H,4H2,1-2H3/q-1
InChIKeyVYMZXOISXSJYHO-UHFFFAOYSA-N
XLogP1.25
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.97
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4,6-trimethylpyrimidin-2(1H)-one
CID 853977
1-ethyl-4,6-dimethyl-2(1H)-pyrimidinone
CID 1711493
1,4,6-Trimethyl-2-pyrimidone hydrochloride
CID 24213361
1,6-Dimethyl-4-(trifluoromethyl)pyrimidin-2-one
CID 25169672
3-(4,6-Dimethyl-2-oxopyrimidin-1-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106746310
1,3,4,6-Tetramethylpyrimidin-1-ium-2-one
CID 853470
1,3,4,6-Tetramethylpyrimidin-1-ium-2-one chloride
CID 12097241
Potassium (4,6-dimethyl-2-oxopyrimidin-1-yl)methyl-trifluoroboranuide
CID 63701509
Potassium 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106746309

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethyl-2-oxopyrimidin-1-yl)methyl-trifluoroboranuide?
The IUPAC name of (4,6-dimethyl-2-oxopyrimidin-1-yl)methyl-trifluoroboranuide (CID 63701510) is (4,6-dimethyl-2-oxopyrimidin-1-yl)methyl-trifluoroboranuide.
What is the SMILES notation for (4,6-dimethyl-2-oxopyrimidin-1-yl)methyl-trifluoroboranuide?
The canonical SMILES for (4,6-dimethyl-2-oxopyrimidin-1-yl)methyl-trifluoroboranuide is Cc1cc(C)n(C[B-](F)(F)F)c(=O)n1.
What is the InChIKey of (4,6-dimethyl-2-oxopyrimidin-1-yl)methyl-trifluoroboranuide?
The InChIKey is VYMZXOISXSJYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BF3N2O/c1-5-3-6(2)13(7(14)12-5)4-8(9,10)11/h3H,4H2,1-2H3/q-1.
What are the key properties of (4,6-dimethyl-2-oxopyrimidin-1-yl)methyl-trifluoroboranuide?
(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl-trifluoroboranuide has a molecular weight of 204.97 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethyl-2-oxopyrimidin-1-yl)methyl-trifluoroboranuide is sourced from PubChem (CID 63701510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).