2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-propan-2-ylphenyl)acetamide

C24H33N5O4 — CID 55480119

IUPAC2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-propan-2-ylphenyl)acetamide
SMILESCCCCn1c(=O)n(CC(=O)Nc2cccc(C(C)C)c2)c(=O)c2c1nc(CO)n2CCC
InChIInChI=1S/C24H33N5O4/c1-5-7-12-28-22-21(27(11-6-2)19(15-30)26-22)23(32)29(24(28)33)14-20(31)25-18-10-8-9-17(13-18)16(3)4/h8-10,13,16,30H,5-7,11-12,14-15H2,1-4H3,(H,25,31)
InChIKeyAOFMRVKHQWGRHK-UHFFFAOYSA-N
MW455.56 g/mol
LogP2.82
Rot. Bonds10

About 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-propan-2-ylphenyl)acetamide

2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-propan-2-ylphenyl)acetamide (PubChem CID 55480119) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-propan-2-ylphenyl)acetamide
PubChem CID55480119
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Name2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-propan-2-ylphenyl)acetamide
SMILESCCCCn1c(=O)n(CC(=O)Nc2cccc(C(C)C)c2)c(=O)c2c1nc(CO)n2CCC
InChIInChI=1S/C24H33N5O4/c1-5-7-12-28-22-21(27(11-6-2)19(15-30)26-22)23(32)29(24(28)33)14-20(31)25-18-10-8-9-17(13-18)16(3)4/h8-10,13,16,30H,5-7,11-12,14-15H2,1-4H3,(H,25,31)
InChIKeyAOFMRVKHQWGRHK-UHFFFAOYSA-N
XLogP2.82
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-propan-2-ylphenyl)acetamide (CID 55480119) is 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-propan-2-ylphenyl)acetamide is CCCCn1c(=O)n(CC(=O)Nc2cccc(C(C)C)c2)c(=O)c2c1nc(CO)n2CCC.
What is the InChIKey of 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-propan-2-ylphenyl)acetamide?
The InChIKey is AOFMRVKHQWGRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-5-7-12-28-22-21(27(11-6-2)19(15-30)26-22)23(32)29(24(28)33)14-20(31)25-18-10-8-9-17(13-18)16(3)4/h8-10,13,16,30H,5-7,11-12,14-15H2,1-4H3,(H,25,31).
What are the key properties of 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-propan-2-ylphenyl)acetamide?
2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-propan-2-ylphenyl)acetamide has a molecular weight of 455.56 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 55480119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).