2-(4-butoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide

C23H23N5O4 — CID 130339791

IUPAC2-(4-butoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCCCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccccc4OC)c3n2)cc1
InChIInChI=1S/C23H23N5O4/c1-3-4-13-32-15-11-9-14(10-12-15)21-25-18(20(24)29)19-22(27-21)28(23(30)26-19)16-7-5-6-8-17(16)31-2/h5-12H,3-4,13H2,1-2H3,(H2,24,29)(H,26,30)
InChIKeyUUJUQMLORZHXNW-UHFFFAOYSA-N
MW433.47 g/mol
LogP3.06
Rot. Bonds8

About 2-(4-butoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide

2-(4-butoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 130339791) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID130339791
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name2-(4-butoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCCCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccccc4OC)c3n2)cc1
InChIInChI=1S/C23H23N5O4/c1-3-4-13-32-15-11-9-14(10-12-15)21-25-18(20(24)29)19-22(27-21)28(23(30)26-19)16-7-5-6-8-17(16)31-2/h5-12H,3-4,13H2,1-2H3,(H2,24,29)(H,26,30)
InChIKeyUUJUQMLORZHXNW-UHFFFAOYSA-N
XLogP3.06
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-butoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 2-(4-butoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide (CID 130339791) is 2-(4-butoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 2-(4-butoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 2-(4-butoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide is CCCCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccccc4OC)c3n2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is UUJUQMLORZHXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-3-4-13-32-15-11-9-14(10-12-15)21-25-18(20(24)29)19-22(27-21)28(23(30)26-19)16-7-5-6-8-17(16)31-2/h5-12H,3-4,13H2,1-2H3,(H2,24,29)(H,26,30).
What are the key properties of 2-(4-butoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
2-(4-butoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 433.47 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 130339791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).