3-benzyl-1-[(4-tert-butylphenyl)methyl]-7-ethylpurine-2,6-dione

C25H28N4O2 — CID 3442382

IUPAC3-benzyl-1-[(4-tert-butylphenyl)methyl]-7-ethylpurine-2,6-dione
SMILESCCn1cnc2c1c(=O)n(Cc1ccc(C(C)(C)C)cc1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H28N4O2/c1-5-27-17-26-22-21(27)23(30)29(16-19-11-13-20(14-12-19)25(2,3)4)24(31)28(22)15-18-9-7-6-8-10-18/h6-14,17H,5,15-16H2,1-4H3
InChIKeyXCOGLDALTRFDSP-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.77
Rot. Bonds5

About 3-benzyl-1-[(4-tert-butylphenyl)methyl]-7-ethylpurine-2,6-dione

3-benzyl-1-[(4-tert-butylphenyl)methyl]-7-ethylpurine-2,6-dione (PubChem CID 3442382) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 3-benzyl-1-[(4-tert-butylphenyl)methyl]-7-ethylpurine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-1-[(4-tert-butylphenyl)methyl]-7-ethylpurine-2,6-dione
PubChem CID3442382
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name3-benzyl-1-[(4-tert-butylphenyl)methyl]-7-ethylpurine-2,6-dione
SMILESCCn1cnc2c1c(=O)n(Cc1ccc(C(C)(C)C)cc1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H28N4O2/c1-5-27-17-26-22-21(27)23(30)29(16-19-11-13-20(14-12-19)25(2,3)4)24(31)28(22)15-18-9-7-6-8-10-18/h6-14,17H,5,15-16H2,1-4H3
InChIKeyXCOGLDALTRFDSP-UHFFFAOYSA-N
XLogP3.77
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzyl-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-7-ethylpurine-2,6-dione
CID 4027315
3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione
CID 5114927
1-benzyl-7-ethyl-3-(2-methylphenyl)purine-2,6-dione
CID 83289313
3-benzyl-7-ethyl-1-[(1-propyltetrazol-5-yl)methyl]purine-2,6-dione
CID 17402993
1-benzyl-7-ethyl-3-(4-fluorophenyl)purine-2,6-dione
CID 46061023
N-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide
CID 17399179
3-benzyl-7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione
CID 17471379
3,7-dibenzyl-1-[(3,4-dichlorophenyl)methyl]purine-2,6-dione
CID 3974517
1-benzyl-7-ethyl-3-(3-methylphenyl)purine-2,6-dione
CID 42862781
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-(2-methylphenyl)acetohydrazide
CID 41388055
3-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione
CID 3960230
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 41037792

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(4-tert-butylphenyl)methyl]-7-ethylpurine-2,6-dione?
The IUPAC name of 3-benzyl-1-[(4-tert-butylphenyl)methyl]-7-ethylpurine-2,6-dione (CID 3442382) is 3-benzyl-1-[(4-tert-butylphenyl)methyl]-7-ethylpurine-2,6-dione.
What is the SMILES notation for 3-benzyl-1-[(4-tert-butylphenyl)methyl]-7-ethylpurine-2,6-dione?
The canonical SMILES for 3-benzyl-1-[(4-tert-butylphenyl)methyl]-7-ethylpurine-2,6-dione is CCn1cnc2c1c(=O)n(Cc1ccc(C(C)(C)C)cc1)c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-1-[(4-tert-butylphenyl)methyl]-7-ethylpurine-2,6-dione?
The InChIKey is XCOGLDALTRFDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-5-27-17-26-22-21(27)23(30)29(16-19-11-13-20(14-12-19)25(2,3)4)24(31)28(22)15-18-9-7-6-8-10-18/h6-14,17H,5,15-16H2,1-4H3.
What are the key properties of 3-benzyl-1-[(4-tert-butylphenyl)methyl]-7-ethylpurine-2,6-dione?
3-benzyl-1-[(4-tert-butylphenyl)methyl]-7-ethylpurine-2,6-dione has a molecular weight of 416.53 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(4-tert-butylphenyl)methyl]-7-ethylpurine-2,6-dione is sourced from PubChem (CID 3442382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).