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

C21H19N5O3 — CID 5310250

IUPAC2-(4-ethylphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccccc4OC)c3n2)cc1
InChIInChI=1S/C21H19N5O3/c1-3-12-8-10-13(11-9-12)19-23-16(18(22)27)17-20(25-19)26(21(28)24-17)14-6-4-5-7-15(14)29-2/h4-11H,3H2,1-2H3,(H2,22,27)(H,24,28)
InChIKeyQWTUNGWDVDQHIW-UHFFFAOYSA-N
MW389.42 g/mol
LogP2.45
Rot. Bonds5

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

2-(4-ethylphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 5310250) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2-(4-ethylphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID5310250
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name2-(4-ethylphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccccc4OC)c3n2)cc1
InChIInChI=1S/C21H19N5O3/c1-3-12-8-10-13(11-9-12)19-23-16(18(22)27)17-20(25-19)26(21(28)24-17)14-6-4-5-7-15(14)29-2/h4-11H,3H2,1-2H3,(H2,22,27)(H,24,28)
InChIKeyQWTUNGWDVDQHIW-UHFFFAOYSA-N
XLogP2.45
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 2-(4-ethylphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide (CID 5310250) is 2-(4-ethylphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 2-(4-ethylphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 2-(4-ethylphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide is CCc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccccc4OC)c3n2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is QWTUNGWDVDQHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-3-12-8-10-13(11-9-12)19-23-16(18(22)27)17-20(25-19)26(21(28)24-17)14-6-4-5-7-15(14)29-2/h4-11H,3H2,1-2H3,(H2,22,27)(H,24,28).
What are the key properties of 2-(4-ethylphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
2-(4-ethylphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 389.42 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 5310250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).