7-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethylpurine-2,6-dione

C23H33BrN4O4Si — CID 23527081

IUPAC7-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethylpurine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2ccc(OC)c(Br)c2)n(CCO[Si](C)(C)C(C)(C)C)c1=O
InChIInChI=1S/C23H33BrN4O4Si/c1-8-27-21(29)19-20(28(22(27)30)11-12-32-33(6,7)23(2,3)4)25-15-26(19)14-16-9-10-18(31-5)17(24)13-16/h9-10,13,15H,8,11-12,14H2,1-7H3
InChIKeyMRLIAQQVMNVZSM-UHFFFAOYSA-N
MW537.53 g/mol
LogP4.22
Rot. Bonds8

About 7-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethylpurine-2,6-dione

7-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethylpurine-2,6-dione (PubChem CID 23527081) has the molecular formula C23H33BrN4O4Si and a molecular weight of 537.53 g/mol. Its IUPAC name is 7-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethylpurine-2,6-dione
PubChem CID23527081
Molecular FormulaC23H33BrN4O4Si
Molecular Weight537.53 g/mol
Exact Mass536.15
IUPAC Name7-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethylpurine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2ccc(OC)c(Br)c2)n(CCO[Si](C)(C)C(C)(C)C)c1=O
InChIInChI=1S/C23H33BrN4O4Si/c1-8-27-21(29)19-20(28(22(27)30)11-12-32-33(6,7)23(2,3)4)25-15-26(19)14-16-9-10-18(31-5)17(24)13-16/h9-10,13,15H,8,11-12,14H2,1-7H3
InChIKeyMRLIAQQVMNVZSM-UHFFFAOYSA-N
XLogP4.22
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.53
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3-bromo-4-methoxyphenyl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 17408906
7-benzyl-1-ethyl-3H-purine-2,6-dione;8-bromo-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-[(3-chloro-4-methoxyphenyl)methyl]-1-ethylpurine-2,6-dione;2-bromoethoxy-tert-butyl-dimethylsilane;3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-[(3-chloro-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1-ethylpurine-2,6-dione;3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-[(3-chloro-4-methoxyphenyl)methyl]-1-ethylpurine-2,6-dione;7-[(3-chloro-4-hydroxyphenyl)methyl]-8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)purine-2,6-dione;cyclohexanamine;dichloromethane;tribromoborane
CID 158960427
8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074128
3-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one
CID 54970847
7-(2-amino-2-methylpropyl)-1,3-diethylpurine-2,6-dione
CID 82465662
3-benzyl-7-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]purine-2,6-dione
CID 17410118
3-[(3-bromo-4-methoxyphenyl)methyl]quinazolin-4-one
CID 9138174
7-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethyl-8-[(2-hydroxycyclohexyl)amino]purine-2,6-dione
CID 23527076
7-[(5,8-dimethoxy-7-methylnaphthalen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 51040379
1-ethyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
CID 42853191
7-[(4-methoxyphenyl)methyl]-1-(3-oxobutyl)-3-propylpurine-2,6-dione
CID 10430100
1-ethyl-3-(3-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46060766

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethylpurine-2,6-dione?
The IUPAC name of 7-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethylpurine-2,6-dione (CID 23527081) is 7-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethylpurine-2,6-dione?
The canonical SMILES for 7-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethylpurine-2,6-dione is CCn1c(=O)c2c(ncn2Cc2ccc(OC)c(Br)c2)n(CCO[Si](C)(C)C(C)(C)C)c1=O.
What is the InChIKey of 7-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethylpurine-2,6-dione?
The InChIKey is MRLIAQQVMNVZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BrN4O4Si/c1-8-27-21(29)19-20(28(22(27)30)11-12-32-33(6,7)23(2,3)4)25-15-26(19)14-16-9-10-18(31-5)17(24)13-16/h9-10,13,15H,8,11-12,14H2,1-7H3.
What are the key properties of 7-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethylpurine-2,6-dione?
7-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethylpurine-2,6-dione has a molecular weight of 537.53 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethylpurine-2,6-dione is sourced from PubChem (CID 23527081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).