8-bromo-7-(3-chloropropyl)-1,3-dipropylpurine-2,6-dione

C14H20BrClN4O2 — CID 91054825

IUPAC8-bromo-7-(3-chloropropyl)-1,3-dipropylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(Br)n2CCCCl)n(CCC)c1=O
InChIInChI=1S/C14H20BrClN4O2/c1-3-7-19-11-10(12(21)20(8-4-2)14(19)22)18(9-5-6-16)13(15)17-11/h3-9H2,1-2H3
InChIKeyJGMJZPPLIFEVRU-UHFFFAOYSA-N
MW391.70 g/mol
LogP2.57
Rot. Bonds7

About 8-bromo-7-(3-chloropropyl)-1,3-dipropylpurine-2,6-dione

8-bromo-7-(3-chloropropyl)-1,3-dipropylpurine-2,6-dione (PubChem CID 91054825) has the molecular formula C14H20BrClN4O2 and a molecular weight of 391.70 g/mol. Its IUPAC name is 8-bromo-7-(3-chloropropyl)-1,3-dipropylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-(3-chloropropyl)-1,3-dipropylpurine-2,6-dione
PubChem CID91054825
Molecular FormulaC14H20BrClN4O2
Molecular Weight391.70 g/mol
Exact Mass390.05
IUPAC Name8-bromo-7-(3-chloropropyl)-1,3-dipropylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(Br)n2CCCCl)n(CCC)c1=O
InChIInChI=1S/C14H20BrClN4O2/c1-3-7-19-11-10(12(21)20(8-4-2)14(19)22)18(9-5-6-16)13(15)17-11/h3-9H2,1-2H3
InChIKeyJGMJZPPLIFEVRU-UHFFFAOYSA-N
XLogP2.57
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.70
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-bromo-7-(3-chloropropyl)-1,3-dimethylpurine-2,6-dione
CID 2775881
8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione
CID 90440976
8-bromo-1,3-dimethyl-7-nonylpurine-2,6-dione
CID 82018549
8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione
CID 3137699
8-bromo-1-[(3,4-dichlorophenyl)methyl]-3-methyl-7-propylpurine-2,6-dione
CID 129269146
3-butyl-1-ethyl-8-(hydroxymethyl)-7-propylpurine-2,6-dione
CID 110882468
8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione
CID 3097609
1,3-bis(5-chloropentyl)-7-methylpurine-2,6-dione
CID 14416834
8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
CID 90440986
8-bromo-3-methyl-7-propylpurine-2,6-dione
CID 747357
1,7-diethyl-2,6-dioxo-3-propylpurine-8-carboxylic acid
CID 82464642
8-(dicyclopropylmethyl)-7-ethyl-1,3-dipropylpurine-2,6-dione
CID 15667115

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-(3-chloropropyl)-1,3-dipropylpurine-2,6-dione?
The IUPAC name of 8-bromo-7-(3-chloropropyl)-1,3-dipropylpurine-2,6-dione (CID 91054825) is 8-bromo-7-(3-chloropropyl)-1,3-dipropylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-7-(3-chloropropyl)-1,3-dipropylpurine-2,6-dione?
The canonical SMILES for 8-bromo-7-(3-chloropropyl)-1,3-dipropylpurine-2,6-dione is CCCn1c(=O)c2c(nc(Br)n2CCCCl)n(CCC)c1=O.
What is the InChIKey of 8-bromo-7-(3-chloropropyl)-1,3-dipropylpurine-2,6-dione?
The InChIKey is JGMJZPPLIFEVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClN4O2/c1-3-7-19-11-10(12(21)20(8-4-2)14(19)22)18(9-5-6-16)13(15)17-11/h3-9H2,1-2H3.
What are the key properties of 8-bromo-7-(3-chloropropyl)-1,3-dipropylpurine-2,6-dione?
8-bromo-7-(3-chloropropyl)-1,3-dipropylpurine-2,6-dione has a molecular weight of 391.70 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-(3-chloropropyl)-1,3-dipropylpurine-2,6-dione is sourced from PubChem (CID 91054825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).