2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(2-phenoxyethyl)acetamide

C17H19N5O4 — CID 2208923

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(2-phenoxyethyl)acetamide
SMILESCn1c(=O)c2ncn(CC(=O)NCCOc3ccccc3)c2n(C)c1=O
InChIInChI=1S/C17H19N5O4/c1-20-15-14(16(24)21(2)17(20)25)19-11-22(15)10-13(23)18-8-9-26-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,18,23)
InChIKeyWYJGPEPJCIOGSI-UHFFFAOYSA-N
MW357.37 g/mol
LogP-0.37
Rot. Bonds6

About 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(2-phenoxyethyl)acetamide

2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(2-phenoxyethyl)acetamide (PubChem CID 2208923) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(2-phenoxyethyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(2-phenoxyethyl)acetamide
PubChem CID2208923
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(2-phenoxyethyl)acetamide
SMILESCn1c(=O)c2ncn(CC(=O)NCCOc3ccccc3)c2n(C)c1=O
InChIInChI=1S/C17H19N5O4/c1-20-15-14(16(24)21(2)17(20)25)19-11-22(15)10-13(23)18-8-9-26-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,18,23)
InChIKeyWYJGPEPJCIOGSI-UHFFFAOYSA-N
XLogP-0.37
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
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-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(2-phenoxyethyl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(2-phenoxyethyl)acetamide (CID 2208923) is 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(2-phenoxyethyl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(2-phenoxyethyl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(2-phenoxyethyl)acetamide is Cn1c(=O)c2ncn(CC(=O)NCCOc3ccccc3)c2n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(2-phenoxyethyl)acetamide?
The InChIKey is WYJGPEPJCIOGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4/c1-20-15-14(16(24)21(2)17(20)25)19-11-22(15)10-13(23)18-8-9-26-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,18,23).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(2-phenoxyethyl)acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(2-phenoxyethyl)acetamide has a molecular weight of 357.37 g/mol, XLogP of -0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(2-phenoxyethyl)acetamide is sourced from PubChem (CID 2208923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).