[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate

C26H38N4O6 — CID 24687724

IUPAC[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
SMILESCCCCCN(C(=O)COC(=O)COc1c(C)cc(C)cc1C)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C26H38N4O6/c1-6-8-10-12-29(22-24(27)30(11-9-7-2)26(34)28-25(22)33)20(31)15-35-21(32)16-36-23-18(4)13-17(3)14-19(23)5/h13-14H,6-12,15-16,27H2,1-5H3,(H,28,33,34)
InChIKeyHYZLXCQSLNILHY-UHFFFAOYSA-N
MW502.61 g/mol
LogP2.99
Rot. Bonds13

About [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate

[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate (PubChem CID 24687724) has the molecular formula C26H38N4O6 and a molecular weight of 502.61 g/mol. Its IUPAC name is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
PubChem CID24687724
Molecular FormulaC26H38N4O6
Molecular Weight502.61 g/mol
Exact Mass502.28
IUPAC Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
SMILESCCCCCN(C(=O)COC(=O)COc1c(C)cc(C)cc1C)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C26H38N4O6/c1-6-8-10-12-29(22-24(27)30(11-9-7-2)26(34)28-25(22)33)20(31)15-35-21(32)16-36-23-18(4)13-17(3)14-19(23)5/h13-14H,6-12,15-16,27H2,1-5H3,(H,28,33,34)
InChIKeyHYZLXCQSLNILHY-UHFFFAOYSA-N
XLogP2.99
TPSA136.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate?
The IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate (CID 24687724) is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate.
What is the SMILES notation for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate?
The canonical SMILES for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate is CCCCCN(C(=O)COC(=O)COc1c(C)cc(C)cc1C)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate?
The InChIKey is HYZLXCQSLNILHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O6/c1-6-8-10-12-29(22-24(27)30(11-9-7-2)26(34)28-25(22)33)20(31)15-35-21(32)16-36-23-18(4)13-17(3)14-19(23)5/h13-14H,6-12,15-16,27H2,1-5H3,(H,28,33,34).
What are the key properties of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate?
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate has a molecular weight of 502.61 g/mol, XLogP of 2.99, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate is sourced from PubChem (CID 24687724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).