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

C20H16N6O5 — CID 18573982

IUPAC9-(4-ethoxyphenyl)-2-(4-nitrophenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCOc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc([N+](=O)[O-])cc4)nc32)cc1
InChIInChI=1S/C20H16N6O5/c1-2-31-14-9-7-12(8-10-14)25-19-16(23-20(25)28)15(17(21)27)22-18(24-19)11-3-5-13(6-4-11)26(29)30/h3-10H,2H2,1H3,(H2,21,27)(H,23,28)
InChIKeyCYCZNPCTPPRPMQ-UHFFFAOYSA-N
MW420.39 g/mol
LogP2.18
Rot. Bonds6

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

9-(4-ethoxyphenyl)-2-(4-nitrophenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 18573982) has the molecular formula C20H16N6O5 and a molecular weight of 420.39 g/mol. Its IUPAC name is 9-(4-ethoxyphenyl)-2-(4-nitrophenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-(4-ethoxyphenyl)-2-(4-nitrophenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID18573982
Molecular FormulaC20H16N6O5
Molecular Weight420.39 g/mol
Exact Mass420.12
IUPAC Name9-(4-ethoxyphenyl)-2-(4-nitrophenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCOc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc([N+](=O)[O-])cc4)nc32)cc1
InChIInChI=1S/C20H16N6O5/c1-2-31-14-9-7-12(8-10-14)25-19-16(23-20(25)28)15(17(21)27)22-18(24-19)11-3-5-13(6-4-11)26(29)30/h3-10H,2H2,1H3,(H2,21,27)(H,23,28)
InChIKeyCYCZNPCTPPRPMQ-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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Frequently Asked Questions

What is the IUPAC name of 9-(4-ethoxyphenyl)-2-(4-nitrophenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 9-(4-ethoxyphenyl)-2-(4-nitrophenyl)-8-oxo-7H-purine-6-carboxamide (CID 18573982) is 9-(4-ethoxyphenyl)-2-(4-nitrophenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 9-(4-ethoxyphenyl)-2-(4-nitrophenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 9-(4-ethoxyphenyl)-2-(4-nitrophenyl)-8-oxo-7H-purine-6-carboxamide is CCOc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc([N+](=O)[O-])cc4)nc32)cc1.
What is the InChIKey of 9-(4-ethoxyphenyl)-2-(4-nitrophenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is CYCZNPCTPPRPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O5/c1-2-31-14-9-7-12(8-10-14)25-19-16(23-20(25)28)15(17(21)27)22-18(24-19)11-3-5-13(6-4-11)26(29)30/h3-10H,2H2,1H3,(H2,21,27)(H,23,28).
What are the key properties of 9-(4-ethoxyphenyl)-2-(4-nitrophenyl)-8-oxo-7H-purine-6-carboxamide?
9-(4-ethoxyphenyl)-2-(4-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-(4-ethoxyphenyl)-2-(4-nitrophenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 18573982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).