2-(4-ethoxyphenyl)-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carbonitrile

C20H14N6O4 — CID 130298900

IUPAC2-(4-ethoxyphenyl)-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carbonitrile
SMILESCCOc1ccc(-c2nc(C#N)c3[nH]c(=O)n(-c4cccc([N+](=O)[O-])c4)c3n2)cc1
InChIInChI=1S/C20H14N6O4/c1-2-30-15-8-6-12(7-9-15)18-22-16(11-21)17-19(24-18)25(20(27)23-17)13-4-3-5-14(10-13)26(28)29/h3-10H,2H2,1H3,(H,23,27)
InChIKeyVUVQZFZXGVWLFZ-UHFFFAOYSA-N
MW402.37 g/mol
LogP2.95
Rot. Bonds5

About 2-(4-ethoxyphenyl)-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carbonitrile

2-(4-ethoxyphenyl)-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carbonitrile (PubChem CID 130298900) has the molecular formula C20H14N6O4 and a molecular weight of 402.37 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carbonitrile.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carbonitrile
PubChem CID130298900
Molecular FormulaC20H14N6O4
Molecular Weight402.37 g/mol
Exact Mass402.11
IUPAC Name2-(4-ethoxyphenyl)-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carbonitrile
SMILESCCOc1ccc(-c2nc(C#N)c3[nH]c(=O)n(-c4cccc([N+](=O)[O-])c4)c3n2)cc1
InChIInChI=1S/C20H14N6O4/c1-2-30-15-8-6-12(7-9-15)18-22-16(11-21)17-19(24-18)25(20(27)23-17)13-4-3-5-14(10-13)26(28)29/h3-10H,2H2,1H3,(H,23,27)
InChIKeyVUVQZFZXGVWLFZ-UHFFFAOYSA-N
XLogP2.95
TPSA139.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carbonitrile?
The IUPAC name of 2-(4-ethoxyphenyl)-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carbonitrile (CID 130298900) is 2-(4-ethoxyphenyl)-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carbonitrile.
What is the SMILES notation for 2-(4-ethoxyphenyl)-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carbonitrile?
The canonical SMILES for 2-(4-ethoxyphenyl)-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carbonitrile is CCOc1ccc(-c2nc(C#N)c3[nH]c(=O)n(-c4cccc([N+](=O)[O-])c4)c3n2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carbonitrile?
The InChIKey is VUVQZFZXGVWLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6O4/c1-2-30-15-8-6-12(7-9-15)18-22-16(11-21)17-19(24-18)25(20(27)23-17)13-4-3-5-14(10-13)26(28)29/h3-10H,2H2,1H3,(H,23,27).
What are the key properties of 2-(4-ethoxyphenyl)-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carbonitrile?
2-(4-ethoxyphenyl)-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carbonitrile has a molecular weight of 402.37 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carbonitrile is sourced from PubChem (CID 130298900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).