2-(4-bromo-2,5-difluorophenyl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine

C13H8BrClF2N2 — CID 59686267

IUPAC2-(4-bromo-2,5-difluorophenyl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine
SMILESFc1cc(-c2nc(Cl)c3c(n2)CCC3)c(F)cc1Br
InChIInChI=1S/C13H8BrClF2N2/c14-8-5-9(16)7(4-10(8)17)13-18-11-3-1-2-6(11)12(15)19-13/h4-5H,1-3H2
InChIKeyJIGNPXOBYWTKQA-UHFFFAOYSA-N
MW345.57 g/mol
LogP4.33
Rot. Bonds1

About 2-(4-bromo-2,5-difluorophenyl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine

2-(4-bromo-2,5-difluorophenyl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine (PubChem CID 59686267) has the molecular formula C13H8BrClF2N2 and a molecular weight of 345.57 g/mol. Its IUPAC name is 2-(4-bromo-2,5-difluorophenyl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine.

Molecular Properties

Compound Name2-(4-bromo-2,5-difluorophenyl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine
PubChem CID59686267
Molecular FormulaC13H8BrClF2N2
Molecular Weight345.57 g/mol
Exact Mass343.95
IUPAC Name2-(4-bromo-2,5-difluorophenyl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine
SMILESFc1cc(-c2nc(Cl)c3c(n2)CCC3)c(F)cc1Br
InChIInChI=1S/C13H8BrClF2N2/c14-8-5-9(16)7(4-10(8)17)13-18-11-3-1-2-6(11)12(15)19-13/h4-5H,1-3H2
InChIKeyJIGNPXOBYWTKQA-UHFFFAOYSA-N
XLogP4.33
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.57
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-difluorophenyl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The IUPAC name of 2-(4-bromo-2,5-difluorophenyl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine (CID 59686267) is 2-(4-bromo-2,5-difluorophenyl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine.
What is the SMILES notation for 2-(4-bromo-2,5-difluorophenyl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The canonical SMILES for 2-(4-bromo-2,5-difluorophenyl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine is Fc1cc(-c2nc(Cl)c3c(n2)CCC3)c(F)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-difluorophenyl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The InChIKey is JIGNPXOBYWTKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClF2N2/c14-8-5-9(16)7(4-10(8)17)13-18-11-3-1-2-6(11)12(15)19-13/h4-5H,1-3H2.
What are the key properties of 2-(4-bromo-2,5-difluorophenyl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
2-(4-bromo-2,5-difluorophenyl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine has a molecular weight of 345.57 g/mol, XLogP of 4.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-difluorophenyl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine is sourced from PubChem (CID 59686267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).