3-butyl-7-methyl-8-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]purine-2,6-dione

C21H24N6O4 — CID 55411870

IUPAC3-butyl-7-methyl-8-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1C(=O)NC(C)(c3ccccc3)C1=O)n2C
InChIInChI=1S/C21H24N6O4/c1-4-5-11-26-16-15(17(28)23-19(26)30)25(3)14(22-16)12-27-18(29)21(2,24-20(27)31)13-9-7-6-8-10-13/h6-10H,4-5,11-12H2,1-3H3,(H,24,31)(H,23,28,30)
InChIKeyLUEONKQBCDNZPX-UHFFFAOYSA-N
MW424.46 g/mol
LogP1.19
Rot. Bonds6

About 3-butyl-7-methyl-8-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]purine-2,6-dione

3-butyl-7-methyl-8-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]purine-2,6-dione (PubChem CID 55411870) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is 3-butyl-7-methyl-8-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-methyl-8-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]purine-2,6-dione
PubChem CID55411870
Molecular FormulaC21H24N6O4
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Name3-butyl-7-methyl-8-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1C(=O)NC(C)(c3ccccc3)C1=O)n2C
InChIInChI=1S/C21H24N6O4/c1-4-5-11-26-16-15(17(28)23-19(26)30)25(3)14(22-16)12-27-18(29)21(2,24-20(27)31)13-9-7-6-8-10-13/h6-10H,4-5,11-12H2,1-3H3,(H,24,31)(H,23,28,30)
InChIKeyLUEONKQBCDNZPX-UHFFFAOYSA-N
XLogP1.19
TPSA122.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-methyl-8-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]purine-2,6-dione?
The IUPAC name of 3-butyl-7-methyl-8-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]purine-2,6-dione (CID 55411870) is 3-butyl-7-methyl-8-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 3-butyl-7-methyl-8-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]purine-2,6-dione?
The canonical SMILES for 3-butyl-7-methyl-8-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]purine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1C(=O)NC(C)(c3ccccc3)C1=O)n2C.
What is the InChIKey of 3-butyl-7-methyl-8-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]purine-2,6-dione?
The InChIKey is LUEONKQBCDNZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4/c1-4-5-11-26-16-15(17(28)23-19(26)30)25(3)14(22-16)12-27-18(29)21(2,24-20(27)31)13-9-7-6-8-10-13/h6-10H,4-5,11-12H2,1-3H3,(H,24,31)(H,23,28,30).
What are the key properties of 3-butyl-7-methyl-8-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]purine-2,6-dione?
3-butyl-7-methyl-8-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]purine-2,6-dione has a molecular weight of 424.46 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-methyl-8-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 55411870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).