1-[(3-bromophenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethylpurine-2,6-dione

C18H22BrN5O3 — CID 22331707

IUPAC1-[(3-bromophenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethylpurine-2,6-dione
SMILESCOCCCNc1nc2c(c(=O)n(Cc3cccc(Br)c3)c(=O)n2C)n1C
InChIInChI=1S/C18H22BrN5O3/c1-22-14-15(21-17(22)20-8-5-9-27-3)23(2)18(26)24(16(14)25)11-12-6-4-7-13(19)10-12/h4,6-7,10H,5,8-9,11H2,1-3H3,(H,20,21)
InChIKeyBAMXBMASYCFXLL-UHFFFAOYSA-N
MW436.31 g/mol
LogP1.69
Rot. Bonds7

About 1-[(3-bromophenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethylpurine-2,6-dione

1-[(3-bromophenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethylpurine-2,6-dione (PubChem CID 22331707) has the molecular formula C18H22BrN5O3 and a molecular weight of 436.31 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethylpurine-2,6-dione
PubChem CID22331707
Molecular FormulaC18H22BrN5O3
Molecular Weight436.31 g/mol
Exact Mass435.09
IUPAC Name1-[(3-bromophenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethylpurine-2,6-dione
SMILESCOCCCNc1nc2c(c(=O)n(Cc3cccc(Br)c3)c(=O)n2C)n1C
InChIInChI=1S/C18H22BrN5O3/c1-22-14-15(21-17(22)20-8-5-9-27-3)23(2)18(26)24(16(14)25)11-12-6-4-7-13(19)10-12/h4,6-7,10H,5,8-9,11H2,1-3H3,(H,20,21)
InChIKeyBAMXBMASYCFXLL-UHFFFAOYSA-N
XLogP1.69
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(3-bromophenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethylpurine-2,6-dione (CID 22331707) is 1-[(3-bromophenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethylpurine-2,6-dione is COCCCNc1nc2c(c(=O)n(Cc3cccc(Br)c3)c(=O)n2C)n1C.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethylpurine-2,6-dione?
The InChIKey is BAMXBMASYCFXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN5O3/c1-22-14-15(21-17(22)20-8-5-9-27-3)23(2)18(26)24(16(14)25)11-12-6-4-7-13(19)10-12/h4,6-7,10H,5,8-9,11H2,1-3H3,(H,20,21).
What are the key properties of 1-[(3-bromophenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethylpurine-2,6-dione?
1-[(3-bromophenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethylpurine-2,6-dione has a molecular weight of 436.31 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 22331707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).