tert-butyl 2-(5-bromo-2-chloro-6-oxopyrimidin-1-yl)acetate

C10H12BrClN2O3 — CID 176891329

IUPACtert-butyl 2-(5-bromo-2-chloro-6-oxopyrimidin-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1c(Cl)ncc(Br)c1=O
InChIInChI=1S/C10H12BrClN2O3/c1-10(2,3)17-7(15)5-14-8(16)6(11)4-13-9(14)12/h4H,5H2,1-3H3
InChIKeyPJHJYBQVNDVXPI-UHFFFAOYSA-N
MW323.57 g/mol
LogP2.00
Rot. Bonds2

About tert-butyl 2-(5-bromo-2-chloro-6-oxopyrimidin-1-yl)acetate

tert-butyl 2-(5-bromo-2-chloro-6-oxopyrimidin-1-yl)acetate (PubChem CID 176891329) has the molecular formula C10H12BrClN2O3 and a molecular weight of 323.57 g/mol. Its IUPAC name is tert-butyl 2-(5-bromo-2-chloro-6-oxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(5-bromo-2-chloro-6-oxopyrimidin-1-yl)acetate
PubChem CID176891329
Molecular FormulaC10H12BrClN2O3
Molecular Weight323.57 g/mol
Exact Mass321.97
IUPAC Nametert-butyl 2-(5-bromo-2-chloro-6-oxopyrimidin-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1c(Cl)ncc(Br)c1=O
InChIInChI=1S/C10H12BrClN2O3/c1-10(2,3)17-7(15)5-14-8(16)6(11)4-13-9(14)12/h4H,5H2,1-3H3
InChIKeyPJHJYBQVNDVXPI-UHFFFAOYSA-N
XLogP2.00
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.57
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-bromo-2-chloro-6-oxopyrimidin-1-yl)acetate?
The IUPAC name of tert-butyl 2-(5-bromo-2-chloro-6-oxopyrimidin-1-yl)acetate (CID 176891329) is tert-butyl 2-(5-bromo-2-chloro-6-oxopyrimidin-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(5-bromo-2-chloro-6-oxopyrimidin-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(5-bromo-2-chloro-6-oxopyrimidin-1-yl)acetate is CC(C)(C)OC(=O)Cn1c(Cl)ncc(Br)c1=O.
What is the InChIKey of tert-butyl 2-(5-bromo-2-chloro-6-oxopyrimidin-1-yl)acetate?
The InChIKey is PJHJYBQVNDVXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClN2O3/c1-10(2,3)17-7(15)5-14-8(16)6(11)4-13-9(14)12/h4H,5H2,1-3H3.
What are the key properties of tert-butyl 2-(5-bromo-2-chloro-6-oxopyrimidin-1-yl)acetate?
tert-butyl 2-(5-bromo-2-chloro-6-oxopyrimidin-1-yl)acetate has a molecular weight of 323.57 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-bromo-2-chloro-6-oxopyrimidin-1-yl)acetate is sourced from PubChem (CID 176891329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).