3-bromo-4-chloro-2,7-dihydropyrrolo[2,3-d]pyrimidine

C6H5BrClN3 — CID 134283142

IUPAC3-bromo-4-chloro-2,7-dihydropyrrolo[2,3-d]pyrimidine
SMILESClC1=c2cc[nH]c2=NCN1Br
InChIInChI=1S/C6H5BrClN3/c7-11-3-10-6-4(5(11)8)1-2-9-6/h1-2H,3H2,(H,9,10)
InChIKeyYVQPIGSRNMJPMW-UHFFFAOYSA-N
MW234.48 g/mol
LogP0.52
Rot. Bonds

About 3-bromo-4-chloro-2,7-dihydropyrrolo[2,3-d]pyrimidine

3-bromo-4-chloro-2,7-dihydropyrrolo[2,3-d]pyrimidine (PubChem CID 134283142) has the molecular formula C6H5BrClN3 and a molecular weight of 234.48 g/mol. Its IUPAC name is 3-bromo-4-chloro-2,7-dihydropyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name3-bromo-4-chloro-2,7-dihydropyrrolo[2,3-d]pyrimidine
PubChem CID134283142
Molecular FormulaC6H5BrClN3
Molecular Weight234.48 g/mol
Exact Mass232.94
IUPAC Name3-bromo-4-chloro-2,7-dihydropyrrolo[2,3-d]pyrimidine
SMILESClC1=c2cc[nH]c2=NCN1Br
InChIInChI=1S/C6H5BrClN3/c7-11-3-10-6-4(5(11)8)1-2-9-6/h1-2H,3H2,(H,9,10)
InChIKeyYVQPIGSRNMJPMW-UHFFFAOYSA-N
XLogP0.52
TPSA31.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.48
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 3-bromo-4-chloro-2,7-dihydropyrrolo[2,3-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-2,7-dihydropyrrolo[2,3-d]pyrimidine?
The IUPAC name of 3-bromo-4-chloro-2,7-dihydropyrrolo[2,3-d]pyrimidine (CID 134283142) is 3-bromo-4-chloro-2,7-dihydropyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 3-bromo-4-chloro-2,7-dihydropyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 3-bromo-4-chloro-2,7-dihydropyrrolo[2,3-d]pyrimidine is ClC1=c2cc[nH]c2=NCN1Br.
What is the InChIKey of 3-bromo-4-chloro-2,7-dihydropyrrolo[2,3-d]pyrimidine?
The InChIKey is YVQPIGSRNMJPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrClN3/c7-11-3-10-6-4(5(11)8)1-2-9-6/h1-2H,3H2,(H,9,10).
What are the key properties of 3-bromo-4-chloro-2,7-dihydropyrrolo[2,3-d]pyrimidine?
3-bromo-4-chloro-2,7-dihydropyrrolo[2,3-d]pyrimidine has a molecular weight of 234.48 g/mol, XLogP of 0.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-2,7-dihydropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 134283142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).