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

C10H12BrClN4O2 — CID 2775881

IUPAC8-bromo-7-(3-chloropropyl)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Br)n2CCCCl)n(C)c1=O
InChIInChI=1S/C10H12BrClN4O2/c1-14-7-6(8(17)15(2)10(14)18)16(5-3-4-12)9(11)13-7/h3-5H2,1-2H3
InChIKeyGVVOAVOHACRAIB-UHFFFAOYSA-N
MW335.59 g/mol
LogP0.83
Rot. Bonds3

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

8-bromo-7-(3-chloropropyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 2775881) has the molecular formula C10H12BrClN4O2 and a molecular weight of 335.59 g/mol. Its IUPAC name is 8-bromo-7-(3-chloropropyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-(3-chloropropyl)-1,3-dimethylpurine-2,6-dione
PubChem CID2775881
Molecular FormulaC10H12BrClN4O2
Molecular Weight335.59 g/mol
Exact Mass333.98
IUPAC Name8-bromo-7-(3-chloropropyl)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Br)n2CCCCl)n(C)c1=O
InChIInChI=1S/C10H12BrClN4O2/c1-14-7-6(8(17)15(2)10(14)18)16(5-3-4-12)9(11)13-7/h3-5H2,1-2H3
InChIKeyGVVOAVOHACRAIB-UHFFFAOYSA-N
XLogP0.83
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.59
LogP ≤ 50.83
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-1,3-dimethyl-7-nonylpurine-2,6-dione
CID 82018549
8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione
CID 3137699
8-bromo-7-(3-chloropropyl)-1,3-dipropylpurine-2,6-dione
CID 91054825
8-bromo-7-[(2S)-2-bromopropyl]-1,3-dimethylpurine-2,6-dione
CID 7164468
8-bromo-7-[(2R)-2-bromobutyl]-1,3-dimethylpurine-2,6-dione
CID 7021213
8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione
CID 90440976
8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione
CID 3097609
2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)-N,N-diethylacetamide
CID 171109536
[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]thiourea
CID 5163300
8-bromo-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 23799247
N-[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]benzamide
CID 15643349
8-[3-[1-(3-aminopropyl)-8-bromo-3-methyl-2,6-dioxopurin-7-yl]propylsulfanyl]-1,3-dimethyl-7-pentylpurine-2,6-dione;hydrochloride
CID 126522488

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-(3-chloropropyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-bromo-7-(3-chloropropyl)-1,3-dimethylpurine-2,6-dione (CID 2775881) is 8-bromo-7-(3-chloropropyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-7-(3-chloropropyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-bromo-7-(3-chloropropyl)-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(Br)n2CCCCl)n(C)c1=O.
What is the InChIKey of 8-bromo-7-(3-chloropropyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is GVVOAVOHACRAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClN4O2/c1-14-7-6(8(17)15(2)10(14)18)16(5-3-4-12)9(11)13-7/h3-5H2,1-2H3.
What are the key properties of 8-bromo-7-(3-chloropropyl)-1,3-dimethylpurine-2,6-dione?
8-bromo-7-(3-chloropropyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 335.59 g/mol, XLogP of 0.83, 3 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-dimethylpurine-2,6-dione is sourced from PubChem (CID 2775881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).