1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-3-(2-ethoxyphenyl)imidazolidine-2,4,5-trione

C22H24N6O6 — CID 55579075

IUPAC1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-3-(2-ethoxyphenyl)imidazolidine-2,4,5-trione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1C(=O)C(=O)N(c3ccccc3OCC)C1=O)n2C
InChIInChI=1S/C22H24N6O6/c1-4-6-11-26-17-16(18(29)24-21(26)32)25(3)15(23-17)12-27-19(30)20(31)28(22(27)33)13-9-7-8-10-14(13)34-5-2/h7-10H,4-6,11-12H2,1-3H3,(H,24,29,32)
InChIKeySHVLFRAFDOOJIP-UHFFFAOYSA-N
MW468.47 g/mol
LogP1.12
Rot. Bonds8

About 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-3-(2-ethoxyphenyl)imidazolidine-2,4,5-trione

1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-3-(2-ethoxyphenyl)imidazolidine-2,4,5-trione (PubChem CID 55579075) has the molecular formula C22H24N6O6 and a molecular weight of 468.47 g/mol. Its IUPAC name is 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-3-(2-ethoxyphenyl)imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-3-(2-ethoxyphenyl)imidazolidine-2,4,5-trione
PubChem CID55579075
Molecular FormulaC22H24N6O6
Molecular Weight468.47 g/mol
Exact Mass468.18
IUPAC Name1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-3-(2-ethoxyphenyl)imidazolidine-2,4,5-trione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1C(=O)C(=O)N(c3ccccc3OCC)C1=O)n2C
InChIInChI=1S/C22H24N6O6/c1-4-6-11-26-17-16(18(29)24-21(26)32)25(3)15(23-17)12-27-19(30)20(31)28(22(27)33)13-9-7-8-10-14(13)34-5-2/h7-10H,4-6,11-12H2,1-3H3,(H,24,29,32)
InChIKeySHVLFRAFDOOJIP-UHFFFAOYSA-N
XLogP1.12
TPSA139.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-methyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione
CID 47010944
3-butyl-8-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 55489138
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3,4,5-triethoxybenzoate
CID 55393783
3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione
CID 51214746
3-butyl-8-[(2-chloro-4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione
CID 9202738
3-butyl-8-[[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 55412528
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-ethoxy-4-propoxybenzoate
CID 55401162
3-butyl-8-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 55544059
3-butyl-7-methyl-8-[(4-methyl-2-phenylpiperazin-1-yl)methyl]purine-2,6-dione
CID 112801949
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 46606135
ethyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxylate
CID 47011027

Frequently Asked Questions

What is the IUPAC name of 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-3-(2-ethoxyphenyl)imidazolidine-2,4,5-trione?
The IUPAC name of 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-3-(2-ethoxyphenyl)imidazolidine-2,4,5-trione (CID 55579075) is 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-3-(2-ethoxyphenyl)imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-3-(2-ethoxyphenyl)imidazolidine-2,4,5-trione?
The canonical SMILES for 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-3-(2-ethoxyphenyl)imidazolidine-2,4,5-trione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1C(=O)C(=O)N(c3ccccc3OCC)C1=O)n2C.
What is the InChIKey of 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-3-(2-ethoxyphenyl)imidazolidine-2,4,5-trione?
The InChIKey is SHVLFRAFDOOJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O6/c1-4-6-11-26-17-16(18(29)24-21(26)32)25(3)15(23-17)12-27-19(30)20(31)28(22(27)33)13-9-7-8-10-14(13)34-5-2/h7-10H,4-6,11-12H2,1-3H3,(H,24,29,32).
What are the key properties of 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-3-(2-ethoxyphenyl)imidazolidine-2,4,5-trione?
1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-3-(2-ethoxyphenyl)imidazolidine-2,4,5-trione has a molecular weight of 468.47 g/mol, XLogP of 1.12, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-3-(2-ethoxyphenyl)imidazolidine-2,4,5-trione is sourced from PubChem (CID 55579075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).