2-(3-acetylphenoxy)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide

C29H32N4O5 — CID 25102442

IUPAC2-(3-acetylphenoxy)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESCC(=O)c1cccc(OCC(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1
InChIInChI=1S/C29H32N4O5/c1-20(34)23-13-8-14-24(17-23)38-19-25(35)32(16-15-21-9-4-2-5-10-21)26-27(30)33(29(37)31-28(26)36)18-22-11-6-3-7-12-22/h3,6-9,11-14,17H,2,4-5,10,15-16,18-19,30H2,1H3,(H,31,36,37)
InChIKeyDTMHEXVFHHJXFL-UHFFFAOYSA-N
MW516.60 g/mol
LogP3.67
Rot. Bonds10

About 2-(3-acetylphenoxy)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide

2-(3-acetylphenoxy)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide (PubChem CID 25102442) has the molecular formula C29H32N4O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is 2-(3-acetylphenoxy)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-acetylphenoxy)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
PubChem CID25102442
Molecular FormulaC29H32N4O5
Molecular Weight516.60 g/mol
Exact Mass516.24
IUPAC Name2-(3-acetylphenoxy)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESCC(=O)c1cccc(OCC(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1
InChIInChI=1S/C29H32N4O5/c1-20(34)23-13-8-14-24(17-23)38-19-25(35)32(16-15-21-9-4-2-5-10-21)26-27(30)33(29(37)31-28(26)36)18-22-11-6-3-7-12-22/h3,6-9,11-14,17H,2,4-5,10,15-16,18-19,30H2,1H3,(H,31,36,37)
InChIKeyDTMHEXVFHHJXFL-UHFFFAOYSA-N
XLogP3.67
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylphenoxy)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The IUPAC name of 2-(3-acetylphenoxy)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide (CID 25102442) is 2-(3-acetylphenoxy)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-(3-acetylphenoxy)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The canonical SMILES for 2-(3-acetylphenoxy)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide is CC(=O)c1cccc(OCC(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1.
What is the InChIKey of 2-(3-acetylphenoxy)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The InChIKey is DTMHEXVFHHJXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O5/c1-20(34)23-13-8-14-24(17-23)38-19-25(35)32(16-15-21-9-4-2-5-10-21)26-27(30)33(29(37)31-28(26)36)18-22-11-6-3-7-12-22/h3,6-9,11-14,17H,2,4-5,10,15-16,18-19,30H2,1H3,(H,31,36,37).
What are the key properties of 2-(3-acetylphenoxy)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
2-(3-acetylphenoxy)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide has a molecular weight of 516.60 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylphenoxy)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide is sourced from PubChem (CID 25102442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).