3-butyl-8-[[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]methyl]-7-methylpurine-2,6-dione

C22H25ClN6O4 — CID 55412528

IUPAC3-butyl-8-[[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]methyl]-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1C(=O)NC(CC)(c3ccc(Cl)cc3)C1=O)n2C
InChIInChI=1S/C22H25ClN6O4/c1-4-6-11-28-17-16(18(30)25-20(28)32)27(3)15(24-17)12-29-19(31)22(5-2,26-21(29)33)13-7-9-14(23)10-8-13/h7-10H,4-6,11-12H2,1-3H3,(H,26,33)(H,25,30,32)
InChIKeyFPJKPVDLGMLANC-UHFFFAOYSA-N
MW472.93 g/mol
LogP2.23
Rot. Bonds7

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

3-butyl-8-[[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]methyl]-7-methylpurine-2,6-dione (PubChem CID 55412528) has the molecular formula C22H25ClN6O4 and a molecular weight of 472.93 g/mol. Its IUPAC name is 3-butyl-8-[[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]methyl]-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-[[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]methyl]-7-methylpurine-2,6-dione
PubChem CID55412528
Molecular FormulaC22H25ClN6O4
Molecular Weight472.93 g/mol
Exact Mass472.16
IUPAC Name3-butyl-8-[[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]methyl]-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1C(=O)NC(CC)(c3ccc(Cl)cc3)C1=O)n2C
InChIInChI=1S/C22H25ClN6O4/c1-4-6-11-28-17-16(18(30)25-20(28)32)27(3)15(24-17)12-29-19(31)22(5-2,26-21(29)33)13-7-9-14(23)10-8-13/h7-10H,4-6,11-12H2,1-3H3,(H,26,33)(H,25,30,32)
InChIKeyFPJKPVDLGMLANC-UHFFFAOYSA-N
XLogP2.23
TPSA122.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-2,6-dioxopurin-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7504022
8-[[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione
CID 45354625
5-(4-chlorophenyl)-3-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-ethylimidazolidine-2,4-dione
CID 47011236
3-butyl-8-[[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 55837660
1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-3-(2-ethoxyphenyl)imidazolidine-2,4,5-trione
CID 55579075
3-butyl-8-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 55489138
3-butyl-8-[(2-chloro-4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione
CID 9202738
3-butyl-7-methyl-8-[(4-methyl-2-phenylpiperazin-1-yl)methyl]purine-2,6-dione
CID 112801949
5-(4-chlorophenyl)-5-ethyl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione
CID 46528627
3-butyl-8-[[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-7-methylpurine-2,6-dione
CID 124918212
3-butyl-8-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-7-methylpurine-2,6-dione
CID 55410580

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-[[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]methyl]-7-methylpurine-2,6-dione?
The IUPAC name of 3-butyl-8-[[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]methyl]-7-methylpurine-2,6-dione (CID 55412528) is 3-butyl-8-[[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]methyl]-7-methylpurine-2,6-dione.
What is the SMILES notation for 3-butyl-8-[[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]methyl]-7-methylpurine-2,6-dione?
The canonical SMILES for 3-butyl-8-[[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]methyl]-7-methylpurine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1C(=O)NC(CC)(c3ccc(Cl)cc3)C1=O)n2C.
What is the InChIKey of 3-butyl-8-[[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]methyl]-7-methylpurine-2,6-dione?
The InChIKey is FPJKPVDLGMLANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O4/c1-4-6-11-28-17-16(18(30)25-20(28)32)27(3)15(24-17)12-29-19(31)22(5-2,26-21(29)33)13-7-9-14(23)10-8-13/h7-10H,4-6,11-12H2,1-3H3,(H,26,33)(H,25,30,32).
What are the key properties of 3-butyl-8-[[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]methyl]-7-methylpurine-2,6-dione?
3-butyl-8-[[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]methyl]-7-methylpurine-2,6-dione has a molecular weight of 472.93 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-[[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]methyl]-7-methylpurine-2,6-dione is sourced from PubChem (CID 55412528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).