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

C7H9BF3N2O- — CID 63794038

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

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

(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide (PubChem CID 63794038) has the molecular formula C7H9BF3N2O- and a molecular weight of 204.97 g/mol. Its IUPAC name is (2,4-dimethyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide.

Molecular Properties

Compound Name(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
PubChem CID63794038
Molecular FormulaC7H9BF3N2O-
Molecular Weight204.97 g/mol
Exact Mass205.08
IUPAC Name(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
SMILESCc1cc(=O)n(C[B-](F)(F)F)c(C)n1
InChIInChI=1S/C7H9BF3N2O/c1-5-3-7(14)13(6(2)12-5)4-8(9,10)11/h3H,4H2,1-2H3/q-1
InChIKeyAZZTVWJUFPMENR-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

4(3H)-Pyrimidinone, 2,3,6-trimethyl-
CID 544953
3,6-Dimethyl-2-propylpyrimidin-4-one
CID 89662153
3,6-Dimethyl-2-(trifluoromethyl)pyrimidin-4-one
CID 117972861
3-Methyl-2,6-bis(trifluoromethyl)pyrimidin-4-one
CID 140138876
4(3H)-Pyrimidinone, 2-ethyl-3,6-dimethyl-
CID 551082
Trifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide
CID 63704137
Trifluoro-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide
CID 79374198
Trifluoro-[3-(4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide
CID 106746350
3-(2,4-Dimethyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106746400
Trifluoro-[3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide
CID 106746432
2,3-Dimethyl-6-(trifluoromethyl)pyrimidin-4-one
CID 162565708
4(3H)-Pyrimidinone, 3-ethyl-2,6-dimethyl-
CID 592279

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide?
The IUPAC name of (2,4-dimethyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide (CID 63794038) is (2,4-dimethyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide.
What is the SMILES notation for (2,4-dimethyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide?
The canonical SMILES for (2,4-dimethyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide is Cc1cc(=O)n(C[B-](F)(F)F)c(C)n1.
What is the InChIKey of (2,4-dimethyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide?
The InChIKey is AZZTVWJUFPMENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BF3N2O/c1-5-3-7(14)13(6(2)12-5)4-8(9,10)11/h3H,4H2,1-2H3/q-1.
What are the key properties of (2,4-dimethyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide?
(2,4-dimethyl-6-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 (2,4-dimethyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide is sourced from PubChem (CID 63794038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).