2-(4-ethoxyphenyl)-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide

C21H19N5O4 — CID 7422842

IUPAC2-(4-ethoxyphenyl)-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(OC)c4)c3n2)cc1
InChIInChI=1S/C21H19N5O4/c1-3-30-14-9-7-12(8-10-14)19-23-16(18(22)27)17-20(25-19)26(21(28)24-17)13-5-4-6-15(11-13)29-2/h4-11H,3H2,1-2H3,(H2,22,27)(H,24,28)
InChIKeyQDFULUHSNXLOEQ-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.28
Rot. Bonds6

About 2-(4-ethoxyphenyl)-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide

2-(4-ethoxyphenyl)-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 7422842) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID7422842
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name2-(4-ethoxyphenyl)-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(OC)c4)c3n2)cc1
InChIInChI=1S/C21H19N5O4/c1-3-30-14-9-7-12(8-10-14)19-23-16(18(22)27)17-20(25-19)26(21(28)24-17)13-5-4-6-15(11-13)29-2/h4-11H,3H2,1-2H3,(H2,22,27)(H,24,28)
InChIKeyQDFULUHSNXLOEQ-UHFFFAOYSA-N
XLogP2.28
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-1-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
CID 938979
8-[4-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 66899873
8-(4-Ethoxyphenyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 936373
1-Butyl-8-{4-[2-oxo-2-(4-phenyl-piperazin-1-yl)-ethoxy]-phenyl}-3,7-dihydro-purine-2,6-dione
CID 11038429
1-Benzyl-3-(3-methoxyphenyl)xanthine
CID 2822888
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-(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
2-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-N-methyl-N-phenyl-acetamide
CID 10648228

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 2-(4-ethoxyphenyl)-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide (CID 7422842) is 2-(4-ethoxyphenyl)-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 2-(4-ethoxyphenyl)-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide is CCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(OC)c4)c3n2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is QDFULUHSNXLOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-3-30-14-9-7-12(8-10-14)19-23-16(18(22)27)17-20(25-19)26(21(28)24-17)13-5-4-6-15(11-13)29-2/h4-11H,3H2,1-2H3,(H2,22,27)(H,24,28).
What are the key properties of 2-(4-ethoxyphenyl)-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
2-(4-ethoxyphenyl)-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 405.41 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 7422842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).