2-(4-ethoxyphenyl)-9-hexyl-8-oxo-7H-purine-6-carboxamide

C20H25N5O3 — CID 130298952

IUPAC2-(4-ethoxyphenyl)-9-hexyl-8-oxo-7H-purine-6-carboxamide
SMILESCCCCCCn1c(=O)[nH]c2c(C(N)=O)nc(-c3ccc(OCC)cc3)nc21
InChIInChI=1S/C20H25N5O3/c1-3-5-6-7-12-25-19-16(23-20(25)27)15(17(21)26)22-18(24-19)13-8-10-14(11-9-13)28-4-2/h8-11H,3-7,12H2,1-2H3,(H2,21,26)(H,23,27)
InChIKeyMXYBLTGAEMGHCV-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.86
Rot. Bonds9

About 2-(4-ethoxyphenyl)-9-hexyl-8-oxo-7H-purine-6-carboxamide

2-(4-ethoxyphenyl)-9-hexyl-8-oxo-7H-purine-6-carboxamide (PubChem CID 130298952) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-9-hexyl-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-9-hexyl-8-oxo-7H-purine-6-carboxamide
PubChem CID130298952
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name2-(4-ethoxyphenyl)-9-hexyl-8-oxo-7H-purine-6-carboxamide
SMILESCCCCCCn1c(=O)[nH]c2c(C(N)=O)nc(-c3ccc(OCC)cc3)nc21
InChIInChI=1S/C20H25N5O3/c1-3-5-6-7-12-25-19-16(23-20(25)27)15(17(21)26)22-18(24-19)13-8-10-14(11-9-13)28-4-2/h8-11H,3-7,12H2,1-2H3,(H2,21,26)(H,23,27)
InChIKeyMXYBLTGAEMGHCV-UHFFFAOYSA-N
XLogP2.86
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-ethoxyphenyl)-9-hexyl-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 2-(4-ethoxyphenyl)-9-hexyl-8-oxo-7H-purine-6-carboxamide (CID 130298952) is 2-(4-ethoxyphenyl)-9-hexyl-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)-9-hexyl-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 2-(4-ethoxyphenyl)-9-hexyl-8-oxo-7H-purine-6-carboxamide is CCCCCCn1c(=O)[nH]c2c(C(N)=O)nc(-c3ccc(OCC)cc3)nc21.
What is the InChIKey of 2-(4-ethoxyphenyl)-9-hexyl-8-oxo-7H-purine-6-carboxamide?
The InChIKey is MXYBLTGAEMGHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-3-5-6-7-12-25-19-16(23-20(25)27)15(17(21)26)22-18(24-19)13-8-10-14(11-9-13)28-4-2/h8-11H,3-7,12H2,1-2H3,(H2,21,26)(H,23,27).
What are the key properties of 2-(4-ethoxyphenyl)-9-hexyl-8-oxo-7H-purine-6-carboxamide?
2-(4-ethoxyphenyl)-9-hexyl-8-oxo-7H-purine-6-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-9-hexyl-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 130298952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).