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

C22H21N5O3 — CID 155560471

IUPAC2-(4-ethoxyphenyl)-9-(2-ethylphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccccc4CC)c3n2)cc1
InChIInChI=1S/C22H21N5O3/c1-3-13-7-5-6-8-16(13)27-21-18(25-22(27)29)17(19(23)28)24-20(26-21)14-9-11-15(12-10-14)30-4-2/h5-12H,3-4H2,1-2H3,(H2,23,28)(H,25,29)
InChIKeyASQAVGYRHOGCFT-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.84
Rot. Bonds6

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

2-(4-ethoxyphenyl)-9-(2-ethylphenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 155560471) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-9-(2-ethylphenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-9-(2-ethylphenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID155560471
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name2-(4-ethoxyphenyl)-9-(2-ethylphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccccc4CC)c3n2)cc1
InChIInChI=1S/C22H21N5O3/c1-3-13-7-5-6-8-16(13)27-21-18(25-22(27)29)17(19(23)28)24-20(26-21)14-9-11-15(12-10-14)30-4-2/h5-12H,3-4H2,1-2H3,(H2,23,28)(H,25,29)
InChIKeyASQAVGYRHOGCFT-UHFFFAOYSA-N
XLogP2.84
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-9-(2-ethylphenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 2-(4-ethoxyphenyl)-9-(2-ethylphenyl)-8-oxo-7H-purine-6-carboxamide (CID 155560471) is 2-(4-ethoxyphenyl)-9-(2-ethylphenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)-9-(2-ethylphenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 2-(4-ethoxyphenyl)-9-(2-ethylphenyl)-8-oxo-7H-purine-6-carboxamide is CCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccccc4CC)c3n2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-9-(2-ethylphenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is ASQAVGYRHOGCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-3-13-7-5-6-8-16(13)27-21-18(25-22(27)29)17(19(23)28)24-20(26-21)14-9-11-15(12-10-14)30-4-2/h5-12H,3-4H2,1-2H3,(H2,23,28)(H,25,29).
What are the key properties of 2-(4-ethoxyphenyl)-9-(2-ethylphenyl)-8-oxo-7H-purine-6-carboxamide?
2-(4-ethoxyphenyl)-9-(2-ethylphenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-9-(2-ethylphenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 155560471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).