(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide

C6H6BBrF3N2O- — CID 66308155

IUPAC(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
SMILESCc1ncn(C[B-](F)(F)F)c(=O)c1Br
InChIInChI=1S/C6H6BBrF3N2O/c1-4-5(8)6(14)13(3-12-4)2-7(9,10)11/h3H,2H2,1H3/q-1
InChIKeyDEILRTXPMBLJGG-UHFFFAOYSA-N
MW269.84 g/mol
LogP1.70
Rot. Bonds2

About (5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide

(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide (PubChem CID 66308155) has the molecular formula C6H6BBrF3N2O- and a molecular weight of 269.84 g/mol. Its IUPAC name is (5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide.

Molecular Properties

Compound Name(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
PubChem CID66308155
Molecular FormulaC6H6BBrF3N2O-
Molecular Weight269.84 g/mol
Exact Mass268.97
IUPAC Name(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
SMILESCc1ncn(C[B-](F)(F)F)c(=O)c1Br
InChIInChI=1S/C6H6BBrF3N2O/c1-4-5(8)6(14)13(3-12-4)2-7(9,10)11/h3H,2H2,1H3/q-1
InChIKeyDEILRTXPMBLJGG-UHFFFAOYSA-N
XLogP1.70
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.84
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Bromo-6-(difluoromethyl)-3-methyl-3,4-dihydropyrimidin-4-one
CID 129260660
5-Bromo-3-ethyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 156479955
5-Bromo-3-methyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 165470587
5-Bromo-6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 66308335
5-Bromo-3-(difluoromethyl)-6-methylpyrimidin-4-one
CID 66308963
5-Bromo-3-(2,2-difluoroethyl)-6-methyl-3,4-dihydropyrimidin-4-one
CID 66310885
Trifluoro-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide
CID 66342461
5-Bromo-6-(difluoromethyl)-3-ethyl-3,4-dihydropyrimidin-4-one
CID 165478468
5-Bromo-3,6-dimethyl-3,4-dihydropyrimidin-4-one
CID 66310253
5-Bromo-2-chloro-3,6-dimethylpyrimidin-4(3H)-one
CID 162422102
Potassium (5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
CID 66308154

Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide?
The IUPAC name of (5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide (CID 66308155) is (5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide.
What is the SMILES notation for (5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide?
The canonical SMILES for (5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide is Cc1ncn(C[B-](F)(F)F)c(=O)c1Br.
What is the InChIKey of (5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide?
The InChIKey is DEILRTXPMBLJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BBrF3N2O/c1-4-5(8)6(14)13(3-12-4)2-7(9,10)11/h3H,2H2,1H3/q-1.
What are the key properties of (5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide?
(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide has a molecular weight of 269.84 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide is sourced from PubChem (CID 66308155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).