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

C20H25N5O4 — CID 7599526

IUPAC9-(2,4-dimethoxyphenyl)-2-hexyl-8-oxo-7H-purine-6-carboxamide
SMILESCCCCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(OC)cc3OC)c2n1
InChIInChI=1S/C20H25N5O4/c1-4-5-6-7-8-15-22-16(18(21)26)17-19(23-15)25(20(27)24-17)13-10-9-12(28-2)11-14(13)29-3/h9-11H,4-8H2,1-3H3,(H2,21,26)(H,24,27)
InChIKeyGCUAFYTVPHDLNY-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.35
Rot. Bonds9

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

9-(2,4-dimethoxyphenyl)-2-hexyl-8-oxo-7H-purine-6-carboxamide (PubChem CID 7599526) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 9-(2,4-dimethoxyphenyl)-2-hexyl-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-(2,4-dimethoxyphenyl)-2-hexyl-8-oxo-7H-purine-6-carboxamide
PubChem CID7599526
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name9-(2,4-dimethoxyphenyl)-2-hexyl-8-oxo-7H-purine-6-carboxamide
SMILESCCCCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(OC)cc3OC)c2n1
InChIInChI=1S/C20H25N5O4/c1-4-5-6-7-8-15-22-16(18(21)26)17-19(23-15)25(20(27)24-17)13-10-9-12(28-2)11-14(13)29-3/h9-11H,4-8H2,1-3H3,(H2,21,26)(H,24,27)
InChIKeyGCUAFYTVPHDLNY-UHFFFAOYSA-N
XLogP2.35
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.35
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 9-(2,4-dimethoxyphenyl)-2-hexyl-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 9-(2,4-dimethoxyphenyl)-2-hexyl-8-oxo-7H-purine-6-carboxamide (CID 7599526) is 9-(2,4-dimethoxyphenyl)-2-hexyl-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 9-(2,4-dimethoxyphenyl)-2-hexyl-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 9-(2,4-dimethoxyphenyl)-2-hexyl-8-oxo-7H-purine-6-carboxamide is CCCCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(OC)cc3OC)c2n1.
What is the InChIKey of 9-(2,4-dimethoxyphenyl)-2-hexyl-8-oxo-7H-purine-6-carboxamide?
The InChIKey is GCUAFYTVPHDLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-4-5-6-7-8-15-22-16(18(21)26)17-19(23-15)25(20(27)24-17)13-10-9-12(28-2)11-14(13)29-3/h9-11H,4-8H2,1-3H3,(H2,21,26)(H,24,27).
What are the key properties of 9-(2,4-dimethoxyphenyl)-2-hexyl-8-oxo-7H-purine-6-carboxamide?
9-(2,4-dimethoxyphenyl)-2-hexyl-8-oxo-7H-purine-6-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,4-dimethoxyphenyl)-2-hexyl-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 7599526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).