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

C17H15IN4O3 — CID 169395097

IUPAC2-amino-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESCOc1cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc(I)c1OC(C)C
InChIInChI=1S/C17H15IN4O3/c1-8(2)25-15-12(18)4-9(5-13(15)24-3)14-10(6-19)16(21)22-17(23)11(14)7-20/h4-5,8H,1-3H3,(H3,21,22,23)
InChIKeyIYRRMXQOVDJCGT-UHFFFAOYSA-N
MW450.24 g/mol
LogP2.77
Rot. Bonds4

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

2-amino-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile (PubChem CID 169395097) has the molecular formula C17H15IN4O3 and a molecular weight of 450.24 g/mol. Its IUPAC name is 2-amino-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
PubChem CID169395097
Molecular FormulaC17H15IN4O3
Molecular Weight450.24 g/mol
Exact Mass450.02
IUPAC Name2-amino-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESCOc1cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc(I)c1OC(C)C
InChIInChI=1S/C17H15IN4O3/c1-8(2)25-15-12(18)4-9(5-13(15)24-3)14-10(6-19)16(21)22-17(23)11(14)7-20/h4-5,8H,1-3H3,(H3,21,22,23)
InChIKeyIYRRMXQOVDJCGT-UHFFFAOYSA-N
XLogP2.77
TPSA124.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.24
LogP ≤ 52.77
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-methoxy-4-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393833
2-amino-4-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395098
methyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenoxy]propanoate
CID 169395188
2-amino-4-(4-fluoro-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393173
2-amino-4-(3-ethoxy-5-iodo-4-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395101
2-amino-4-(3,4-dimethoxy-5-prop-2-enylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394165
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] acetate
CID 169394543
2-amino-4-(4-butoxy-3-chloro-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394552
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] acetate
CID 169393074
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] propanoate
CID 169394799
2-amino-6-oxo-4-(4-propan-2-yloxy-3-prop-2-enylphenyl)-1H-pyridine-3,5-dicarbonitrile
CID 169394564

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile (CID 169395097) is 2-amino-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile is COc1cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc(I)c1OC(C)C.
What is the InChIKey of 2-amino-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is IYRRMXQOVDJCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IN4O3/c1-8(2)25-15-12(18)4-9(5-13(15)24-3)14-10(6-19)16(21)22-17(23)11(14)7-20/h4-5,8H,1-3H3,(H3,21,22,23).
What are the key properties of 2-amino-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
2-amino-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 450.24 g/mol, XLogP of 2.77, 4 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-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 169395097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).