7-benzyl-8-tert-butyl-3-(2-hydroxyethyl)-1-propylpurine-2,6-dione

C21H28N4O3 — CID 21258190

IUPAC7-benzyl-8-tert-butyl-3-(2-hydroxyethyl)-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(C(C)(C)C)n2Cc2ccccc2)n(CCO)c1=O
InChIInChI=1S/C21H28N4O3/c1-5-11-24-18(27)16-17(23(12-13-26)20(24)28)22-19(21(2,3)4)25(16)14-15-9-7-6-8-10-15/h6-10,26H,5,11-14H2,1-4H3
InChIKeyZRWIDYWIGRQIKM-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.11
Rot. Bonds6

About 7-benzyl-8-tert-butyl-3-(2-hydroxyethyl)-1-propylpurine-2,6-dione

7-benzyl-8-tert-butyl-3-(2-hydroxyethyl)-1-propylpurine-2,6-dione (PubChem CID 21258190) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 7-benzyl-8-tert-butyl-3-(2-hydroxyethyl)-1-propylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-tert-butyl-3-(2-hydroxyethyl)-1-propylpurine-2,6-dione
PubChem CID21258190
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name7-benzyl-8-tert-butyl-3-(2-hydroxyethyl)-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(C(C)(C)C)n2Cc2ccccc2)n(CCO)c1=O
InChIInChI=1S/C21H28N4O3/c1-5-11-24-18(27)16-17(23(12-13-26)20(24)28)22-19(21(2,3)4)25(16)14-15-9-7-6-8-10-15/h6-10,26H,5,11-14H2,1-4H3
InChIKeyZRWIDYWIGRQIKM-UHFFFAOYSA-N
XLogP2.11
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-benzyl-8-tert-butyl-3-(2-hydroxyethyl)-1-propylpurine-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

3-(7-benzyl-8-tert-butyl-2,6-dioxo-1-propylpurin-3-yl)-N,N-dimethylpropanamide
CID 56975741
3-benzyl-8-(bromomethyl)-7-(2-oxopropyl)-1-propylpurine-2,6-dione
CID 11396361
3-benzyl-8-(hydroxymethyl)-7-(3-oxobutan-2-yl)-1-propylpurine-2,6-dione
CID 11485926
3-benzyl-8-(hydroxymethyl)-1-propyl-7H-purine-2,6-dione
CID 11438408
1-benzyl-3-(2-hydroxyethyl)quinazoline-2,4-dione
CID 53370489
7-benzyl-8-cyclopentyl-3-[3-(4-hydroxyphenyl)propyl]-1-propylpurine-2,6-dione
CID 19699252
7-benzyl-8-(2-chlorophenyl)-3-methyl-1-propylpurine-2,6-dione
CID 144789166
7-benzyl-8-(4-methoxyphenyl)-3-methyl-1-propylpurine-2,6-dione
CID 135269355
5,6-diamino-1-benzyl-3-propylpyrimidine-2,4-dione
CID 11254336
3-benzyl-8-cyclopentyl-1-propyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
CID 10528812
1,3,7-tribenzyl-8-(1-ethoxyethenyl)purine-2,6-dione
CID 23657006
7-benzyl-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 159564569

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-tert-butyl-3-(2-hydroxyethyl)-1-propylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-tert-butyl-3-(2-hydroxyethyl)-1-propylpurine-2,6-dione (CID 21258190) is 7-benzyl-8-tert-butyl-3-(2-hydroxyethyl)-1-propylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-tert-butyl-3-(2-hydroxyethyl)-1-propylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-tert-butyl-3-(2-hydroxyethyl)-1-propylpurine-2,6-dione is CCCn1c(=O)c2c(nc(C(C)(C)C)n2Cc2ccccc2)n(CCO)c1=O.
What is the InChIKey of 7-benzyl-8-tert-butyl-3-(2-hydroxyethyl)-1-propylpurine-2,6-dione?
The InChIKey is ZRWIDYWIGRQIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-5-11-24-18(27)16-17(23(12-13-26)20(24)28)22-19(21(2,3)4)25(16)14-15-9-7-6-8-10-15/h6-10,26H,5,11-14H2,1-4H3.
What are the key properties of 7-benzyl-8-tert-butyl-3-(2-hydroxyethyl)-1-propylpurine-2,6-dione?
7-benzyl-8-tert-butyl-3-(2-hydroxyethyl)-1-propylpurine-2,6-dione has a molecular weight of 384.48 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-tert-butyl-3-(2-hydroxyethyl)-1-propylpurine-2,6-dione is sourced from PubChem (CID 21258190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).