tert-butyl 5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-7-carboxylate

C11H12BrN3O3 — CID 137197215

IUPACtert-butyl 5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(Br)c2c(=O)[nH]cnc21
InChIInChI=1S/C11H12BrN3O3/c1-11(2,3)18-10(17)15-4-6(12)7-8(15)13-5-14-9(7)16/h4-5H,1-3H3,(H,13,14,16)
InChIKeyYOZSBVRNJWPHHN-UHFFFAOYSA-N
MW314.14 g/mol
LogP2.27
Rot. Bonds

About tert-butyl 5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-7-carboxylate

tert-butyl 5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-7-carboxylate (PubChem CID 137197215) has the molecular formula C11H12BrN3O3 and a molecular weight of 314.14 g/mol. Its IUPAC name is tert-butyl 5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-7-carboxylate
PubChem CID137197215
Molecular FormulaC11H12BrN3O3
Molecular Weight314.14 g/mol
Exact Mass313.01
IUPAC Nametert-butyl 5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(Br)c2c(=O)[nH]cnc21
InChIInChI=1S/C11H12BrN3O3/c1-11(2,3)18-10(17)15-4-6(12)7-8(15)13-5-14-9(7)16/h4-5H,1-3H3,(H,13,14,16)
InChIKeyYOZSBVRNJWPHHN-UHFFFAOYSA-N
XLogP2.27
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-7-carboxylate (CID 137197215) is tert-butyl 5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)n1cc(Br)c2c(=O)[nH]cnc21.
What is the InChIKey of tert-butyl 5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-7-carboxylate?
The InChIKey is YOZSBVRNJWPHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O3/c1-11(2,3)18-10(17)15-4-6(12)7-8(15)13-5-14-9(7)16/h4-5H,1-3H3,(H,13,14,16).
What are the key properties of tert-butyl 5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-7-carboxylate?
tert-butyl 5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 314.14 g/mol, XLogP of 2.27, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 137197215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).