8-[[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione

C23H26N6O6 — CID 45354625

IUPAC8-[[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1C(=O)NC(C)(c3ccc4c(c3)OCO4)C1=O)n2CC
InChIInChI=1S/C23H26N6O6/c1-4-6-9-28-18-17(19(30)25-21(28)32)27(5-2)16(24-18)11-29-20(31)23(3,26-22(29)33)13-7-8-14-15(10-13)35-12-34-14/h7-8,10H,4-6,9,11-12H2,1-3H3,(H,26,33)(H,25,30,32)
InChIKeyQQFPIBKMDDZTGF-UHFFFAOYSA-N
MW482.50 g/mol
LogP1.40
Rot. Bonds7

About 8-[[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione

8-[[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione (PubChem CID 45354625) has the molecular formula C23H26N6O6 and a molecular weight of 482.50 g/mol. Its IUPAC name is 8-[[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione
PubChem CID45354625
Molecular FormulaC23H26N6O6
Molecular Weight482.50 g/mol
Exact Mass482.19
IUPAC Name8-[[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1C(=O)NC(C)(c3ccc4c(c3)OCO4)C1=O)n2CC
InChIInChI=1S/C23H26N6O6/c1-4-6-9-28-18-17(19(30)25-21(28)32)27(5-2)16(24-18)11-29-20(31)23(3,26-22(29)33)13-7-8-14-15(10-13)35-12-34-14/h7-8,10H,4-6,9,11-12H2,1-3H3,(H,26,33)(H,25,30,32)
InChIKeyQQFPIBKMDDZTGF-UHFFFAOYSA-N
XLogP1.40
TPSA140.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-butyl-7-methyl-8-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]purine-2,6-dione
CID 55411870
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 55471308
5-(1,3-benzodioxol-5-yl)-5-methyl-3-propylimidazolidine-2,4-dione
CID 17396815
(5S)-5-(1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione
CID 7359238
(5R)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione
CID 36526371
(5R)-5-(1,3-benzodioxol-5-yl)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-methylimidazolidine-2,4-dione
CID 95301085
(5R)-5-(1,3-benzodioxol-5-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 7359271
5-(1,3-benzodioxol-5-yl)-3-[(4-chlorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 17400223
3-butyl-8-[(2,5-dimethylanilino)methyl]-7-ethylpurine-2,6-dione
CID 51224438
5-(1,3-benzodioxol-5-yl)-3-[(3-chlorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 17450276
2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-butylacetamide
CID 7691962
4-[[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 7692013

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione?
The IUPAC name of 8-[[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione (CID 45354625) is 8-[[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione.
What is the SMILES notation for 8-[[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione?
The canonical SMILES for 8-[[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1C(=O)NC(C)(c3ccc4c(c3)OCO4)C1=O)n2CC.
What is the InChIKey of 8-[[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione?
The InChIKey is QQFPIBKMDDZTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O6/c1-4-6-9-28-18-17(19(30)25-21(28)32)27(5-2)16(24-18)11-29-20(31)23(3,26-22(29)33)13-7-8-14-15(10-13)35-12-34-14/h7-8,10H,4-6,9,11-12H2,1-3H3,(H,26,33)(H,25,30,32).
What are the key properties of 8-[[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione?
8-[[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione has a molecular weight of 482.50 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione is sourced from PubChem (CID 45354625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).