8-bromo-8-cyclopentyl-1,3-dipropylpurine-2,6-dione

C16H23BrN4O2 — CID 91575183

IUPAC8-bromo-8-cyclopentyl-1,3-dipropylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(n(CCC)c1=O)=NC(Br)(C1CCCC1)N=2
InChIInChI=1S/C16H23BrN4O2/c1-3-9-20-13-12(14(22)21(10-4-2)15(20)23)18-16(17,19-13)11-7-5-6-8-11/h11H,3-10H2,1-2H3
InChIKeyRFNTZERPASIZCL-UHFFFAOYSA-N
MW383.29 g/mol
LogP1.32
Rot. Bonds5

About 8-bromo-8-cyclopentyl-1,3-dipropylpurine-2,6-dione

8-bromo-8-cyclopentyl-1,3-dipropylpurine-2,6-dione (PubChem CID 91575183) has the molecular formula C16H23BrN4O2 and a molecular weight of 383.29 g/mol. Its IUPAC name is 8-bromo-8-cyclopentyl-1,3-dipropylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-8-cyclopentyl-1,3-dipropylpurine-2,6-dione
PubChem CID91575183
Molecular FormulaC16H23BrN4O2
Molecular Weight383.29 g/mol
Exact Mass382.10
IUPAC Name8-bromo-8-cyclopentyl-1,3-dipropylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(n(CCC)c1=O)=NC(Br)(C1CCCC1)N=2
InChIInChI=1S/C16H23BrN4O2/c1-3-9-20-13-12(14(22)21(10-4-2)15(20)23)18-16(17,19-13)11-7-5-6-8-11/h11H,3-10H2,1-2H3
InChIKeyRFNTZERPASIZCL-UHFFFAOYSA-N
XLogP1.32
TPSA68.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

PD-116948;PD116948;Cpx;dpcpx
CID 44483362
8-cyclopentyl-1,3-dipropyl-4H-purine-2,6-dione
CID 24870787
8-cyclopentyl-1,3-dimethyl-4H-purine-2,6-dione
CID 24870830
8-cyclopentyl-1,3-dipropyl-5H-purine-2,6-dione
CID 44820639
8-Cyclopentyl-1-propylpurine-2,6-dione
CID 23815461

Frequently Asked Questions

What is the IUPAC name of 8-bromo-8-cyclopentyl-1,3-dipropylpurine-2,6-dione?
The IUPAC name of 8-bromo-8-cyclopentyl-1,3-dipropylpurine-2,6-dione (CID 91575183) is 8-bromo-8-cyclopentyl-1,3-dipropylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-8-cyclopentyl-1,3-dipropylpurine-2,6-dione?
The canonical SMILES for 8-bromo-8-cyclopentyl-1,3-dipropylpurine-2,6-dione is CCCn1c(=O)c2c(n(CCC)c1=O)=NC(Br)(C1CCCC1)N=2.
What is the InChIKey of 8-bromo-8-cyclopentyl-1,3-dipropylpurine-2,6-dione?
The InChIKey is RFNTZERPASIZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4O2/c1-3-9-20-13-12(14(22)21(10-4-2)15(20)23)18-16(17,19-13)11-7-5-6-8-11/h11H,3-10H2,1-2H3.
What are the key properties of 8-bromo-8-cyclopentyl-1,3-dipropylpurine-2,6-dione?
8-bromo-8-cyclopentyl-1,3-dipropylpurine-2,6-dione has a molecular weight of 383.29 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-8-cyclopentyl-1,3-dipropylpurine-2,6-dione is sourced from PubChem (CID 91575183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).