tert-butyl 2-(7-bromo-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl)acetate

C13H14BrN3O4 — CID 164901865

IUPACtert-butyl 2-(7-bromo-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1c(=O)[nH]c(=O)c2ncc(Br)cc21
InChIInChI=1S/C13H14BrN3O4/c1-13(2,3)21-9(18)6-17-8-4-7(14)5-15-10(8)11(19)16-12(17)20/h4-5H,6H2,1-3H3,(H,16,19,20)
InChIKeyWUDRCFRDLQSPLY-UHFFFAOYSA-N
MW356.18 g/mol
LogP1.19
Rot. Bonds2

About tert-butyl 2-(7-bromo-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl)acetate

tert-butyl 2-(7-bromo-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl)acetate (PubChem CID 164901865) has the molecular formula C13H14BrN3O4 and a molecular weight of 356.18 g/mol. Its IUPAC name is tert-butyl 2-(7-bromo-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(7-bromo-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl)acetate
PubChem CID164901865
Molecular FormulaC13H14BrN3O4
Molecular Weight356.18 g/mol
Exact Mass355.02
IUPAC Nametert-butyl 2-(7-bromo-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1c(=O)[nH]c(=O)c2ncc(Br)cc21
InChIInChI=1S/C13H14BrN3O4/c1-13(2,3)21-9(18)6-17-8-4-7(14)5-15-10(8)11(19)16-12(17)20/h4-5H,6H2,1-3H3,(H,16,19,20)
InChIKeyWUDRCFRDLQSPLY-UHFFFAOYSA-N
XLogP1.19
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-bromo-1-ethylpyrido[3,2-d]pyrimidine-2,4-dione
CID 167186965
tert-butyl 2-[7-bromo-4-[(2-bromo-3,3-dimethylbutanoyl)amino]-2-oxopyrido[3,2-d]pyrimidin-1-yl]acetate
CID 164901892
tert-butyl 2-(6-bromopyrrolo[3,2-b]pyridin-1-yl)acetate
CID 138986127
tert-butyl 2-(2-bromo-5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate
CID 118998095
6-bromo-1-methyl-2H-pyrazolo[4,3-b]pyridin-3-one
CID 137497777
tert-butyl 2-(3,5-dibromo-2-pyridinyl)acetate
CID 133061246
tert-butyl 2-[5-bromo-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetate
CID 11339734
tert-butyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate;ethane
CID 144939598
tert-butyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate
CID 170789936
tert-butyl 2-(5-chloro-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)acetate
CID 86641480
tert-butyl 6-bromo-1-methyl-2-oxoimidazo[4,5-b]pyridine-3-carboxylate
CID 171465718
5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 116686660

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(7-bromo-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl)acetate?
The IUPAC name of tert-butyl 2-(7-bromo-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl)acetate (CID 164901865) is tert-butyl 2-(7-bromo-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(7-bromo-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(7-bromo-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl)acetate is CC(C)(C)OC(=O)Cn1c(=O)[nH]c(=O)c2ncc(Br)cc21.
What is the InChIKey of tert-butyl 2-(7-bromo-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl)acetate?
The InChIKey is WUDRCFRDLQSPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O4/c1-13(2,3)21-9(18)6-17-8-4-7(14)5-15-10(8)11(19)16-12(17)20/h4-5H,6H2,1-3H3,(H,16,19,20).
What are the key properties of tert-butyl 2-(7-bromo-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl)acetate?
tert-butyl 2-(7-bromo-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl)acetate has a molecular weight of 356.18 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(7-bromo-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl)acetate is sourced from PubChem (CID 164901865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).