7-(3-bromo-4-fluorophenyl)-6-chloro-3H-pyrrolo[2,3-d]pyrimidin-4-one

C12H6BrClFN3O — CID 139414929

IUPAC7-(3-bromo-4-fluorophenyl)-6-chloro-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1cc(Cl)n2-c1ccc(F)c(Br)c1
InChIInChI=1S/C12H6BrClFN3O/c13-8-3-6(1-2-9(8)15)18-10(14)4-7-11(18)16-5-17-12(7)19/h1-5H,(H,16,17,19)
InChIKeyNJJPUVRZLPYXMQ-UHFFFAOYSA-N
MW342.56 g/mol
LogP3.27
Rot. Bonds1

About 7-(3-bromo-4-fluorophenyl)-6-chloro-3H-pyrrolo[2,3-d]pyrimidin-4-one

7-(3-bromo-4-fluorophenyl)-6-chloro-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 139414929) has the molecular formula C12H6BrClFN3O and a molecular weight of 342.56 g/mol. Its IUPAC name is 7-(3-bromo-4-fluorophenyl)-6-chloro-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(3-bromo-4-fluorophenyl)-6-chloro-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID139414929
Molecular FormulaC12H6BrClFN3O
Molecular Weight342.56 g/mol
Exact Mass340.94
IUPAC Name7-(3-bromo-4-fluorophenyl)-6-chloro-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1cc(Cl)n2-c1ccc(F)c(Br)c1
InChIInChI=1S/C12H6BrClFN3O/c13-8-3-6(1-2-9(8)15)18-10(14)4-7-11(18)16-5-17-12(7)19/h1-5H,(H,16,17,19)
InChIKeyNJJPUVRZLPYXMQ-UHFFFAOYSA-N
XLogP3.27
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.56
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(3-bromo-4-fluorophenyl)-6-chloro-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(3-bromo-4-fluorophenyl)-6-chloro-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 139414929) is 7-(3-bromo-4-fluorophenyl)-6-chloro-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(3-bromo-4-fluorophenyl)-6-chloro-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(3-bromo-4-fluorophenyl)-6-chloro-3H-pyrrolo[2,3-d]pyrimidin-4-one is O=c1[nH]cnc2c1cc(Cl)n2-c1ccc(F)c(Br)c1.
What is the InChIKey of 7-(3-bromo-4-fluorophenyl)-6-chloro-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is NJJPUVRZLPYXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrClFN3O/c13-8-3-6(1-2-9(8)15)18-10(14)4-7-11(18)16-5-17-12(7)19/h1-5H,(H,16,17,19).
What are the key properties of 7-(3-bromo-4-fluorophenyl)-6-chloro-3H-pyrrolo[2,3-d]pyrimidin-4-one?
7-(3-bromo-4-fluorophenyl)-6-chloro-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 342.56 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromo-4-fluorophenyl)-6-chloro-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 139414929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).