2-amino-4-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile

C21H15IN4O3 — CID 169395098

IUPAC2-amino-4-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESCOc1cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc(I)c1OCc1ccccc1
InChIInChI=1S/C21H15IN4O3/c1-28-17-8-13(18-14(9-23)20(25)26-21(27)15(18)10-24)7-16(22)19(17)29-11-12-5-3-2-4-6-12/h2-8H,11H2,1H3,(H3,25,26,27)
InChIKeyGZTLQVFEVKURAP-UHFFFAOYSA-N
MW498.28 g/mol
LogP3.56
Rot. Bonds5

About 2-amino-4-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile

2-amino-4-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile (PubChem CID 169395098) has the molecular formula C21H15IN4O3 and a molecular weight of 498.28 g/mol. Its IUPAC name is 2-amino-4-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
PubChem CID169395098
Molecular FormulaC21H15IN4O3
Molecular Weight498.28 g/mol
Exact Mass498.02
IUPAC Name2-amino-4-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESCOc1cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc(I)c1OCc1ccccc1
InChIInChI=1S/C21H15IN4O3/c1-28-17-8-13(18-14(9-23)20(25)26-21(27)15(18)10-24)7-16(22)19(17)29-11-12-5-3-2-4-6-12/h2-8H,11H2,1H3,(H3,25,26,27)
InChIKeyGZTLQVFEVKURAP-UHFFFAOYSA-N
XLogP3.56
TPSA124.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.28
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(3-iodo-4,5-dimethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393341
2-amino-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395097
2-amino-6-oxo-4-(4-phenylmethoxyphenyl)-1H-pyridine-3,5-dicarbonitrile
CID 169393056
2-amino-4-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395911
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-ethoxy-6-iodophenyl] benzoate
CID 169395105
2-amino-6-oxo-4-[2-(4-phenylmethoxyphenyl)phenyl]-1H-pyridine-3,5-dicarbonitrile
CID 169394120
2-amino-4-(4-methoxy-3-phenylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395414
2-amino-4-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394366
2-amino-4-[4-(methoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394967
2-amino-4-(4-fluoro-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393173
2-amino-4-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394824

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile (CID 169395098) is 2-amino-4-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile is COc1cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc(I)c1OCc1ccccc1.
What is the InChIKey of 2-amino-4-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is GZTLQVFEVKURAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15IN4O3/c1-28-17-8-13(18-14(9-23)20(25)26-21(27)15(18)10-24)7-16(22)19(17)29-11-12-5-3-2-4-6-12/h2-8H,11H2,1H3,(H3,25,26,27).
What are the key properties of 2-amino-4-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
2-amino-4-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 498.28 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 169395098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).