2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide

C25H35N5O4 — CID 55480118

IUPAC2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
SMILESCCCCn1c(=O)n(CC(=O)NC(C)c2ccc(C)c(C)c2)c(=O)c2c1nc(CO)n2CCC
InChIInChI=1S/C25H35N5O4/c1-6-8-12-29-23-22(28(11-7-2)20(15-31)27-23)24(33)30(25(29)34)14-21(32)26-18(5)19-10-9-16(3)17(4)13-19/h9-10,13,18,31H,6-8,11-12,14-15H2,1-5H3,(H,26,32)
InChIKeyGHEMJVGQRGTUIE-UHFFFAOYSA-N
MW469.59 g/mol
LogP2.56
Rot. Bonds10

About 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide

2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide (PubChem CID 55480118) has the molecular formula C25H35N5O4 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
PubChem CID55480118
Molecular FormulaC25H35N5O4
Molecular Weight469.59 g/mol
Exact Mass469.27
IUPAC Name2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
SMILESCCCCn1c(=O)n(CC(=O)NC(C)c2ccc(C)c(C)c2)c(=O)c2c1nc(CO)n2CCC
InChIInChI=1S/C25H35N5O4/c1-6-8-12-29-23-22(28(11-7-2)20(15-31)27-23)24(33)30(25(29)34)14-21(32)26-18(5)19-10-9-16(3)17(4)13-19/h9-10,13,18,31H,6-8,11-12,14-15H2,1-5H3,(H,26,32)
InChIKeyGHEMJVGQRGTUIE-UHFFFAOYSA-N
XLogP2.56
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 52.56
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-[1-(3,4-dimethylphenyl)ethyl]acetamide?
The IUPAC name of 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide (CID 55480118) is 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide is CCCCn1c(=O)n(CC(=O)NC(C)c2ccc(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-[1-(3,4-dimethylphenyl)ethyl]acetamide?
The InChIKey is GHEMJVGQRGTUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O4/c1-6-8-12-29-23-22(28(11-7-2)20(15-31)27-23)24(33)30(25(29)34)14-21(32)26-18(5)19-10-9-16(3)17(4)13-19/h9-10,13,18,31H,6-8,11-12,14-15H2,1-5H3,(H,26,32).
What are the key properties of 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide?
2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide has a molecular weight of 469.59 g/mol, XLogP of 2.56, 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-[1-(3,4-dimethylphenyl)ethyl]acetamide is sourced from PubChem (CID 55480118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).