7-(3-bromo-4-fluorophenyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one

C12H6BrClFN3O — CID 139415019

IUPAC7-(3-bromo-4-fluorophenyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESO=C1Cc2c(Cl)ncnc2N1c1ccc(F)c(Br)c1
InChIInChI=1S/C12H6BrClFN3O/c13-8-3-6(1-2-9(8)15)18-10(19)4-7-11(14)16-5-17-12(7)18/h1-3,5H,4H2
InChIKeyFXCNVVRTGYVYLY-UHFFFAOYSA-N
MW342.56 g/mol
LogP3.25
Rot. Bonds1

About 7-(3-bromo-4-fluorophenyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-(3-bromo-4-fluorophenyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 139415019) has the molecular formula C12H6BrClFN3O and a molecular weight of 342.56 g/mol. Its IUPAC name is 7-(3-bromo-4-fluorophenyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-(3-bromo-4-fluorophenyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID139415019
Molecular FormulaC12H6BrClFN3O
Molecular Weight342.56 g/mol
Exact Mass340.94
IUPAC Name7-(3-bromo-4-fluorophenyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESO=C1Cc2c(Cl)ncnc2N1c1ccc(F)c(Br)c1
InChIInChI=1S/C12H6BrClFN3O/c13-8-3-6(1-2-9(8)15)18-10(19)4-7-11(14)16-5-17-12(7)18/h1-3,5H,4H2
InChIKeyFXCNVVRTGYVYLY-UHFFFAOYSA-N
XLogP3.25
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.56
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(3-bromo-4-fluorophenyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-(3-bromo-4-fluorophenyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 139415019) is 7-(3-bromo-4-fluorophenyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-(3-bromo-4-fluorophenyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-(3-bromo-4-fluorophenyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one is O=C1Cc2c(Cl)ncnc2N1c1ccc(F)c(Br)c1.
What is the InChIKey of 7-(3-bromo-4-fluorophenyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is FXCNVVRTGYVYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrClFN3O/c13-8-3-6(1-2-9(8)15)18-10(19)4-7-11(14)16-5-17-12(7)18/h1-3,5H,4H2.
What are the key properties of 7-(3-bromo-4-fluorophenyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-(3-bromo-4-fluorophenyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 342.56 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromo-4-fluorophenyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 139415019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).