2-(4-ethoxyphenyl)-N-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide

C21H19N5O5 — CID 130299086

IUPAC2-(4-ethoxyphenyl)-N-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCOc1ccc(-c2nc(C(=O)NO)c3[nH]c(=O)n(-c4ccccc4OC)c3n2)cc1
InChIInChI=1S/C21H19N5O5/c1-3-31-13-10-8-12(9-11-13)18-22-17(20(27)25-29)16-19(24-18)26(21(28)23-16)14-6-4-5-7-15(14)30-2/h4-11,29H,3H2,1-2H3,(H,23,28)(H,25,27)
InChIKeyGMFRXKZUYKLXDC-UHFFFAOYSA-N
MW421.41 g/mol
LogP2.30
Rot. Bonds6

About 2-(4-ethoxyphenyl)-N-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide

2-(4-ethoxyphenyl)-N-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 130299086) has the molecular formula C21H19N5O5 and a molecular weight of 421.41 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-N-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-N-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID130299086
Molecular FormulaC21H19N5O5
Molecular Weight421.41 g/mol
Exact Mass421.14
IUPAC Name2-(4-ethoxyphenyl)-N-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCOc1ccc(-c2nc(C(=O)NO)c3[nH]c(=O)n(-c4ccccc4OC)c3n2)cc1
InChIInChI=1S/C21H19N5O5/c1-3-31-13-10-8-12(9-11-13)18-22-17(20(27)25-29)16-19(24-18)26(21(28)23-16)14-6-4-5-7-15(14)30-2/h4-11,29H,3H2,1-2H3,(H,23,28)(H,25,27)
InChIKeyGMFRXKZUYKLXDC-UHFFFAOYSA-N
XLogP2.30
TPSA131.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Mrs-1706
CID 5139184
2-[4-(5-acetyl-1-hydroxy-4-methyl-1H-imidazol-2-yl)phenoxy]-N-phenylacetamide
CID 5201776
1-Butyl-8-(4-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-2-oxo-ethoxy}-phenyl)-3,7-dihydro-purine-2,6-dione
CID 10875138
1-Butyl-8-{4-[2-oxo-2-(4-phenyl-piperazin-1-yl)-ethoxy]-phenyl}-3,7-dihydro-purine-2,6-dione
CID 11038429
compound 5a (PMID: 27536893)
CID 7196946
2-(3-hydroxy-4-methoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-8,9-dihydro-7H-purine-6-carboxamide
CID 7196975
2-(4-ethoxyphenyl)-9-(3-methoxyphenyl)-8-oxo-8,9-dihydro-7H-purine-6-carboxamide
CID 7422842
4-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]-N-methylbenzamide
CID 9806649
2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy)-N-phenylacetamide
CID 9825550
4-{2-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetylamino}-benzamide
CID 9827467
N-(2-Acetyl-phenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetamide
CID 9870718
N-(3-Acetyl-phenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetamide
CID 9870719

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-N-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 2-(4-ethoxyphenyl)-N-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide (CID 130299086) is 2-(4-ethoxyphenyl)-N-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)-N-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 2-(4-ethoxyphenyl)-N-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide is CCOc1ccc(-c2nc(C(=O)NO)c3[nH]c(=O)n(-c4ccccc4OC)c3n2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-N-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is GMFRXKZUYKLXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O5/c1-3-31-13-10-8-12(9-11-13)18-22-17(20(27)25-29)16-19(24-18)26(21(28)23-16)14-6-4-5-7-15(14)30-2/h4-11,29H,3H2,1-2H3,(H,23,28)(H,25,27).
What are the key properties of 2-(4-ethoxyphenyl)-N-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
2-(4-ethoxyphenyl)-N-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 421.41 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-N-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 130299086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).