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

C20H16N6O5 — CID 18582761

IUPAC9-(2-ethoxyphenyl)-2-(2-nitrophenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCOc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(-c3ccccc3[N+](=O)[O-])nc21
InChIInChI=1S/C20H16N6O5/c1-2-31-14-10-6-5-9-13(14)25-19-16(23-20(25)28)15(17(21)27)22-18(24-19)11-7-3-4-8-12(11)26(29)30/h3-10H,2H2,1H3,(H2,21,27)(H,23,28)
InChIKeyXVFDHGITKFMOLF-UHFFFAOYSA-N
MW420.39 g/mol
LogP2.18
Rot. Bonds6

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

9-(2-ethoxyphenyl)-2-(2-nitrophenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 18582761) has the molecular formula C20H16N6O5 and a molecular weight of 420.39 g/mol. Its IUPAC name is 9-(2-ethoxyphenyl)-2-(2-nitrophenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-(2-ethoxyphenyl)-2-(2-nitrophenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID18582761
Molecular FormulaC20H16N6O5
Molecular Weight420.39 g/mol
Exact Mass420.12
IUPAC Name9-(2-ethoxyphenyl)-2-(2-nitrophenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCOc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(-c3ccccc3[N+](=O)[O-])nc21
InChIInChI=1S/C20H16N6O5/c1-2-31-14-10-6-5-9-13(14)25-19-16(23-20(25)28)15(17(21)27)22-18(24-19)11-7-3-4-8-12(11)26(29)30/h3-10H,2H2,1H3,(H2,21,27)(H,23,28)
InChIKeyXVFDHGITKFMOLF-UHFFFAOYSA-N
XLogP2.18
TPSA159.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dimethoxyphenyl)-9-(2-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 18582767
2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-9-phenyl-7H-purine-6-carboxamide
CID 135734255
2,9-bis(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 20960109
9-(3,4-dichlorophenyl)-2-(2-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 16815187
9-(4-chlorophenyl)-2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 135584504
2-(2-ethoxyphenyl)-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 7422841
9-(2-methoxyphenyl)-2-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 7196971
9-(4-ethoxyphenyl)-2-(4-nitrophenyl)-8-oxo-7H-purine-6-carboxamide
CID 18573982
2-(2,4-dimethoxyphenyl)-9-(2-fluorophenyl)-8-oxo-7H-purine-6-carboxamide
CID 7267785
[3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]anilino]methanesulfinic acid
CID 174957217
9-(2,3-dimethoxyphenyl)-2-(4-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 135787636
9-(2,4-dimethoxyphenyl)-8-oxo-2-(4-phenylmethoxyphenyl)-7H-purine-6-carboxamide
CID 16822606

Frequently Asked Questions

What is the IUPAC name of 9-(2-ethoxyphenyl)-2-(2-nitrophenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 9-(2-ethoxyphenyl)-2-(2-nitrophenyl)-8-oxo-7H-purine-6-carboxamide (CID 18582761) is 9-(2-ethoxyphenyl)-2-(2-nitrophenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 9-(2-ethoxyphenyl)-2-(2-nitrophenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 9-(2-ethoxyphenyl)-2-(2-nitrophenyl)-8-oxo-7H-purine-6-carboxamide is CCOc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(-c3ccccc3[N+](=O)[O-])nc21.
What is the InChIKey of 9-(2-ethoxyphenyl)-2-(2-nitrophenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is XVFDHGITKFMOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O5/c1-2-31-14-10-6-5-9-13(14)25-19-16(23-20(25)28)15(17(21)27)22-18(24-19)11-7-3-4-8-12(11)26(29)30/h3-10H,2H2,1H3,(H2,21,27)(H,23,28).
What are the key properties of 9-(2-ethoxyphenyl)-2-(2-nitrophenyl)-8-oxo-7H-purine-6-carboxamide?
9-(2-ethoxyphenyl)-2-(2-nitrophenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 420.39 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-ethoxyphenyl)-2-(2-nitrophenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 18582761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).