2-(2-bromo-5-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

C12H9BrFN3 — CID 114016466

IUPAC2-(2-bromo-5-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESFc1ccc(Br)c(-c2ncc3c(n2)CNC3)c1
InChIInChI=1S/C12H9BrFN3/c13-10-2-1-8(14)3-9(10)12-16-5-7-4-15-6-11(7)17-12/h1-3,5,15H,4,6H2
InChIKeyZZVKSQHKYSCLNY-UHFFFAOYSA-N
MW294.13 g/mol
LogP2.65
Rot. Bonds1

About 2-(2-bromo-5-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

2-(2-bromo-5-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 114016466) has the molecular formula C12H9BrFN3 and a molecular weight of 294.13 g/mol. Its IUPAC name is 2-(2-bromo-5-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(2-bromo-5-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID114016466
Molecular FormulaC12H9BrFN3
Molecular Weight294.13 g/mol
Exact Mass293.00
IUPAC Name2-(2-bromo-5-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESFc1ccc(Br)c(-c2ncc3c(n2)CNC3)c1
InChIInChI=1S/C12H9BrFN3/c13-10-2-1-8(14)3-9(10)12-16-5-7-4-15-6-11(7)17-12/h1-3,5,15H,4,6H2
InChIKeyZZVKSQHKYSCLNY-UHFFFAOYSA-N
XLogP2.65
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.13
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2-(2-bromo-5-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 114016466) is 2-(2-bromo-5-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-(2-bromo-5-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2-(2-bromo-5-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is Fc1ccc(Br)c(-c2ncc3c(n2)CNC3)c1.
What is the InChIKey of 2-(2-bromo-5-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is ZZVKSQHKYSCLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN3/c13-10-2-1-8(14)3-9(10)12-16-5-7-4-15-6-11(7)17-12/h1-3,5,15H,4,6H2.
What are the key properties of 2-(2-bromo-5-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
2-(2-bromo-5-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 294.13 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 114016466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).