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

C21H20N6O4 — CID 137230898

IUPAC2-(4-ethoxyphenyl)-N'-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboximidamide
SMILESCCOc1ccc(-c2nc(/C(N)=N/O)c3[nH]c(=O)n(-c4ccccc4OC)c3n2)cc1
InChIInChI=1S/C21H20N6O4/c1-3-31-13-10-8-12(9-11-13)19-23-16(18(22)26-29)17-20(25-19)27(21(28)24-17)14-6-4-5-7-15(14)30-2/h4-11,29H,3H2,1-2H3,(H2,22,26)(H,24,28)
InChIKeyKATIPPFBJHLCIT-UHFFFAOYSA-N
MW420.43 g/mol
LogP2.28
Rot. Bonds6

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

2-(4-ethoxyphenyl)-N'-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboximidamide (PubChem CID 137230898) has the molecular formula C21H20N6O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-N'-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboximidamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-N'-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboximidamide
PubChem CID137230898
Molecular FormulaC21H20N6O4
Molecular Weight420.43 g/mol
Exact Mass420.15
IUPAC Name2-(4-ethoxyphenyl)-N'-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboximidamide
SMILESCCOc1ccc(-c2nc(/C(N)=N/O)c3[nH]c(=O)n(-c4ccccc4OC)c3n2)cc1
InChIInChI=1S/C21H20N6O4/c1-3-31-13-10-8-12(9-11-13)19-23-16(18(22)26-29)17-20(25-19)27(21(28)24-17)14-6-4-5-7-15(14)30-2/h4-11,29H,3H2,1-2H3,(H2,22,26)(H,24,28)
InChIKeyKATIPPFBJHLCIT-UHFFFAOYSA-N
XLogP2.28
TPSA140.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

compound 5a (PMID: 27536893)
CID 7196946
2-(4-ethoxyphenyl)-9-(3-methoxyphenyl)-8-oxo-8,9-dihydro-7H-purine-6-carboxamide
CID 7422842
2-(4-{3-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-propoxy}-phenyl)-1H-benzoimidazole
CID 10456040
2-(4-ethoxyphenyl)-N-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 130299086
6-amino-2-butoxy-9-[[3-fluoro-4-[4-[(2-methylpropylamino)methyl]phenoxy]phenyl]methyl]-7H-purin-8-one
CID 154702423
6-amino-2-butoxy-9-[[3-fluoro-4-[4-[(2-hydroxyethylamino)methyl]phenoxy]phenyl]methyl]-7H-purin-8-one
CID 154702428
2-(4-ethylphenyl)-9-(2-methoxyphenyl)-8-oxo-8,9-dihydro-7H-purine-6-carboxamide
CID 5310250
1-[3-[(4-Methoxyphenyl)methyl]-2,5-dimethylimidazo[4,5-b]pyridin-6-yl]-3-phenylurea
CID 43811954
3-(2-Ethoxyphenyl)-1-{4-[2-(1-phenyl-1H-1,3-benzodiazol-2-YL)ethyl]phenyl}urea
CID 46382394
2-(4-ethoxyphenyl)-9-(2-ethylphenyl)-8-oxo-7H-purine-6-carboxamide
CID 155560471
2-(4-butoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 130339791
2-(4-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 136037537

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-N'-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboximidamide?
The IUPAC name of 2-(4-ethoxyphenyl)-N'-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboximidamide (CID 137230898) is 2-(4-ethoxyphenyl)-N'-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboximidamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)-N'-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboximidamide?
The canonical SMILES for 2-(4-ethoxyphenyl)-N'-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboximidamide is CCOc1ccc(-c2nc(/C(N)=N/O)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-carboximidamide?
The InChIKey is KATIPPFBJHLCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4/c1-3-31-13-10-8-12(9-11-13)19-23-16(18(22)26-29)17-20(25-19)27(21(28)24-17)14-6-4-5-7-15(14)30-2/h4-11,29H,3H2,1-2H3,(H2,22,26)(H,24,28).
What are the key properties of 2-(4-ethoxyphenyl)-N'-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboximidamide?
2-(4-ethoxyphenyl)-N'-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboximidamide has a molecular weight of 420.43 g/mol, XLogP of 2.28, 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-carboximidamide is sourced from PubChem (CID 137230898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).