(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide

C6H6BBrF3N2O- — CID 66307791

IUPAC(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
SMILESCc1ncc(Br)c(=O)n1C[B-](F)(F)F
InChIInChI=1S/C6H6BBrF3N2O/c1-4-12-2-5(8)6(14)13(4)3-7(9,10)11/h2H,3H2,1H3/q-1
InChIKeyOWBQFUCMHXKSJQ-UHFFFAOYSA-N
MW269.84 g/mol
LogP1.70
Rot. Bonds2

About (5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide

(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide (PubChem CID 66307791) has the molecular formula C6H6BBrF3N2O- and a molecular weight of 269.84 g/mol. Its IUPAC name is (5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide.

Molecular Properties

Compound Name(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
PubChem CID66307791
Molecular FormulaC6H6BBrF3N2O-
Molecular Weight269.84 g/mol
Exact Mass268.97
IUPAC Name(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
SMILESCc1ncc(Br)c(=O)n1C[B-](F)(F)F
InChIInChI=1S/C6H6BBrF3N2O/c1-4-12-2-5(8)6(14)13(4)3-7(9,10)11/h2H,3H2,1H3/q-1
InChIKeyOWBQFUCMHXKSJQ-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'}

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Related Compounds

(5-Bromo-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
CID 66308318
5-Bromo-3-(difluoromethyl)-2-methylpyrimidin-4-one
CID 66308585
5-Bromo-3-(2,2-difluoroethyl)-2-methylpyrimidin-4-one
CID 66310714
5-Bromo-2-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 66310721
5-Bromo-2-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 66310946
Trifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide
CID 66342288
5-Bromo-3-(2-fluoroethyl)-2-methylpyrimidin-4-one
CID 80694320
5-Bromo-3-(3-fluoropropyl)-2-methylpyrimidin-4-one
CID 81113659
5-Bromo-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 115517829
5-Bromo-2,3-dimethylpyrimidin-4(3H)-one
CID 66310726
Potassium (5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
CID 66307790
Potassium (5-bromo-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
CID 66308317

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide?
The IUPAC name of (5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide (CID 66307791) is (5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide.
What is the SMILES notation for (5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide?
The canonical SMILES for (5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide is Cc1ncc(Br)c(=O)n1C[B-](F)(F)F.
What is the InChIKey of (5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide?
The InChIKey is OWBQFUCMHXKSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BBrF3N2O/c1-4-12-2-5(8)6(14)13(4)3-7(9,10)11/h2H,3H2,1H3/q-1.
What are the key properties of (5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide?
(5-bromo-2-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-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide is sourced from PubChem (CID 66307791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).