5-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine

C12H7BrClN3 — CID 139222824

IUPAC5-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine
SMILESClc1ncnc2[nH]cc(-c3ccc(Br)cc3)c12
InChIInChI=1S/C12H7BrClN3/c13-8-3-1-7(2-4-8)9-5-15-12-10(9)11(14)16-6-17-12/h1-6H,(H,15,16,17)
InChIKeyXHDVWBDIYLXDIP-UHFFFAOYSA-N
MW308.57 g/mol
LogP4.04
Rot. Bonds1

About 5-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine

5-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 139222824) has the molecular formula C12H7BrClN3 and a molecular weight of 308.57 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID139222824
Molecular FormulaC12H7BrClN3
Molecular Weight308.57 g/mol
Exact Mass306.95
IUPAC Name5-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine
SMILESClc1ncnc2[nH]cc(-c3ccc(Br)cc3)c12
InChIInChI=1S/C12H7BrClN3/c13-8-3-1-7(2-4-8)9-5-15-12-10(9)11(14)16-6-17-12/h1-6H,(H,15,16,17)
InChIKeyXHDVWBDIYLXDIP-UHFFFAOYSA-N
XLogP4.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.57
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-(4-bromophenyl)-4-chloro-7H-pyrrolo[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 5-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 5-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine (CID 139222824) is 5-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 5-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 5-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine is Clc1ncnc2[nH]cc(-c3ccc(Br)cc3)c12.
What is the InChIKey of 5-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is XHDVWBDIYLXDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClN3/c13-8-3-1-7(2-4-8)9-5-15-12-10(9)11(14)16-6-17-12/h1-6H,(H,15,16,17).
What are the key properties of 5-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine?
5-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 308.57 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 139222824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).