3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate

C16H12BrF4N3O5 — CID 169156786

IUPAC3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate
SMILESCC(=O)C(C)OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c(F)cc1Br
InChIInChI=1S/C16H12BrF4N3O5/c1-6(25)7(2)29-14(27)8-3-11(10(18)4-9(8)17)23-13(26)5-12(16(19,20)21)24(22)15(23)28/h3-5,7H,22H2,1-2H3
InChIKeyUAKYRAAPMBOHIC-UHFFFAOYSA-N
MW482.18 g/mol
LogP1.77
Rot. Bonds4

About 3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate

3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate (PubChem CID 169156786) has the molecular formula C16H12BrF4N3O5 and a molecular weight of 482.18 g/mol. Its IUPAC name is 3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate
PubChem CID169156786
Molecular FormulaC16H12BrF4N3O5
Molecular Weight482.18 g/mol
Exact Mass480.99
IUPAC Name3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate
SMILESCC(=O)C(C)OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c(F)cc1Br
InChIInChI=1S/C16H12BrF4N3O5/c1-6(25)7(2)29-14(27)8-3-11(10(18)4-9(8)17)23-13(26)5-12(16(19,20)21)24(22)15(23)28/h3-5,7H,22H2,1-2H3
InChIKeyUAKYRAAPMBOHIC-UHFFFAOYSA-N
XLogP1.77
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.18
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate?
The IUPAC name of 3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate (CID 169156786) is 3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate.
What is the SMILES notation for 3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate?
The canonical SMILES for 3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate is CC(=O)C(C)OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c(F)cc1Br.
What is the InChIKey of 3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate?
The InChIKey is UAKYRAAPMBOHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF4N3O5/c1-6(25)7(2)29-14(27)8-3-11(10(18)4-9(8)17)23-13(26)5-12(16(19,20)21)24(22)15(23)28/h3-5,7H,22H2,1-2H3.
What are the key properties of 3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate?
3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate has a molecular weight of 482.18 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate is sourced from PubChem (CID 169156786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).