[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxy-6-iodophenyl] benzoate

C22H15IN4O4 — CID 169395105

IUPAC[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxy-6-iodophenyl] benzoate
SMILESCCOc1cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc(I)c1OC(=O)c1ccccc1
InChIInChI=1S/C22H15IN4O4/c1-2-30-17-9-13(18-14(10-24)20(26)27-21(28)15(18)11-25)8-16(23)19(17)31-22(29)12-6-4-3-5-7-12/h3-9H,2H2,1H3,(H3,26,27,28)
InChIKeyGCUPCKLEUWLQFG-UHFFFAOYSA-N
MW526.29 g/mol
LogP3.59
Rot. Bonds5

About [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxy-6-iodophenyl] benzoate

[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxy-6-iodophenyl] benzoate (PubChem CID 169395105) has the molecular formula C22H15IN4O4 and a molecular weight of 526.29 g/mol. Its IUPAC name is [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxy-6-iodophenyl] benzoate.

Molecular Properties

Compound Name[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxy-6-iodophenyl] benzoate
PubChem CID169395105
Molecular FormulaC22H15IN4O4
Molecular Weight526.29 g/mol
Exact Mass526.01
IUPAC Name[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxy-6-iodophenyl] benzoate
SMILESCCOc1cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc(I)c1OC(=O)c1ccccc1
InChIInChI=1S/C22H15IN4O4/c1-2-30-17-9-13(18-14(10-24)20(26)27-21(28)15(18)11-25)8-16(23)19(17)31-22(29)12-6-4-3-5-7-12/h3-9H,2H2,1H3,(H3,26,27,28)
InChIKeyGCUPCKLEUWLQFG-UHFFFAOYSA-N
XLogP3.59
TPSA141.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.29
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(3-ethoxy-5-iodo-4-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395101
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] benzoate
CID 169395026
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 4-chlorobenzoate
CID 169394805
2-amino-4-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395098
2-amino-4-(3-iodo-4,5-dimethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393341
2-amino-4-[3-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395044
ethyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenoxy]propanoate
CID 169395170
2-amino-4-(4-butan-2-yloxy-3-ethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394445
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] 4-methylbenzoate
CID 169394787
2-amino-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395097
2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide
CID 169395195
2-amino-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394421

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxy-6-iodophenyl] benzoate?
The IUPAC name of [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxy-6-iodophenyl] benzoate (CID 169395105) is [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxy-6-iodophenyl] benzoate.
What is the SMILES notation for [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxy-6-iodophenyl] benzoate?
The canonical SMILES for [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxy-6-iodophenyl] benzoate is CCOc1cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc(I)c1OC(=O)c1ccccc1.
What is the InChIKey of [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxy-6-iodophenyl] benzoate?
The InChIKey is GCUPCKLEUWLQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15IN4O4/c1-2-30-17-9-13(18-14(10-24)20(26)27-21(28)15(18)11-25)8-16(23)19(17)31-22(29)12-6-4-3-5-7-12/h3-9H,2H2,1H3,(H3,26,27,28).
What are the key properties of [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxy-6-iodophenyl] benzoate?
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxy-6-iodophenyl] benzoate has a molecular weight of 526.29 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxy-6-iodophenyl] benzoate is sourced from PubChem (CID 169395105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).