8-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-1-(2-phenylmethoxyethyl)-7H-purine-2,6-dione

C25H27BrN4O3 — CID 102243600

IUPAC8-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-1-(2-phenylmethoxyethyl)-7H-purine-2,6-dione
SMILESCC(C)Cn1c(=O)n(CCOCc2ccccc2)c(=O)c2[nH]c(Cc3ccc(Br)cc3)nc21
InChIInChI=1S/C25H27BrN4O3/c1-17(2)15-30-23-22(27-21(28-23)14-18-8-10-20(26)11-9-18)24(31)29(25(30)32)12-13-33-16-19-6-4-3-5-7-19/h3-11,17H,12-16H2,1-2H3,(H,27,28)
InChIKeyJWMCIHFENIOLHZ-UHFFFAOYSA-N
MW511.42 g/mol
LogP4.11
Rot. Bonds9

About 8-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-1-(2-phenylmethoxyethyl)-7H-purine-2,6-dione

8-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-1-(2-phenylmethoxyethyl)-7H-purine-2,6-dione (PubChem CID 102243600) has the molecular formula C25H27BrN4O3 and a molecular weight of 511.42 g/mol. Its IUPAC name is 8-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-1-(2-phenylmethoxyethyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-1-(2-phenylmethoxyethyl)-7H-purine-2,6-dione
PubChem CID102243600
Molecular FormulaC25H27BrN4O3
Molecular Weight511.42 g/mol
Exact Mass510.13
IUPAC Name8-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-1-(2-phenylmethoxyethyl)-7H-purine-2,6-dione
SMILESCC(C)Cn1c(=O)n(CCOCc2ccccc2)c(=O)c2[nH]c(Cc3ccc(Br)cc3)nc21
InChIInChI=1S/C25H27BrN4O3/c1-17(2)15-30-23-22(27-21(28-23)14-18-8-10-20(26)11-9-18)24(31)29(25(30)32)12-13-33-16-19-6-4-3-5-7-19/h3-11,17H,12-16H2,1-2H3,(H,27,28)
InChIKeyJWMCIHFENIOLHZ-UHFFFAOYSA-N
XLogP4.11
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.42
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-benzyl-3-(2-phenylethyl)-1-propyl-7H-purine-2,6-dione
CID 18449569
1-[(5R)-5-hydroxyhexyl]-3-methyl-8-(phenylmethoxymethyl)-7H-purine-2,6-dione
CID 54535348
8-ethyl-1-(2-hydroxyethyl)-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 19003755
8-benzyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1-propyl-7H-purine-2,6-dione
CID 18449552
8-benzyl-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]-7H-purine-2,6-dione
CID 18449570
4-[4-(8-benzyl-2,6-dioxo-1-propyl-7H-purin-3-yl)butyl]benzenesulfonic acid
CID 10435927
3-benzyl-8-(hydroxymethyl)-1-propyl-7H-purine-2,6-dione
CID 11438408
8-benzyl-3-[2-(3-nitrophenyl)ethyl]-1-propyl-7H-purine-2,6-dione
CID 18449559
sodium;hydride;8-(methoxymethyl)-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 173252917
3-(3-methoxypropyl)-8-(3-phenylpropyl)-1-propyl-7H-purine-2,6-dione
CID 45267186
3-benzyl-8-[(2,6-difluorophenyl)methyl]-1-ethyl-7H-purine-2,6-dione
CID 46233314
8-bromo-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 13224548

Frequently Asked Questions

What is the IUPAC name of 8-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-1-(2-phenylmethoxyethyl)-7H-purine-2,6-dione?
The IUPAC name of 8-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-1-(2-phenylmethoxyethyl)-7H-purine-2,6-dione (CID 102243600) is 8-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-1-(2-phenylmethoxyethyl)-7H-purine-2,6-dione.
What is the SMILES notation for 8-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-1-(2-phenylmethoxyethyl)-7H-purine-2,6-dione?
The canonical SMILES for 8-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-1-(2-phenylmethoxyethyl)-7H-purine-2,6-dione is CC(C)Cn1c(=O)n(CCOCc2ccccc2)c(=O)c2[nH]c(Cc3ccc(Br)cc3)nc21.
What is the InChIKey of 8-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-1-(2-phenylmethoxyethyl)-7H-purine-2,6-dione?
The InChIKey is JWMCIHFENIOLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O3/c1-17(2)15-30-23-22(27-21(28-23)14-18-8-10-20(26)11-9-18)24(31)29(25(30)32)12-13-33-16-19-6-4-3-5-7-19/h3-11,17H,12-16H2,1-2H3,(H,27,28).
What are the key properties of 8-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-1-(2-phenylmethoxyethyl)-7H-purine-2,6-dione?
8-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-1-(2-phenylmethoxyethyl)-7H-purine-2,6-dione has a molecular weight of 511.42 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-1-(2-phenylmethoxyethyl)-7H-purine-2,6-dione is sourced from PubChem (CID 102243600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).