[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] acetate

C16H12N4O4 — CID 169393074

IUPAC[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] acetate
SMILESCOc1cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)ccc1OC(C)=O
InChIInChI=1S/C16H12N4O4/c1-8(21)24-12-4-3-9(5-13(12)23-2)14-10(6-17)15(19)20-16(22)11(14)7-18/h3-5H,1-2H3,(H3,19,20,22)
InChIKeyMRXKOLMUMOJPLC-UHFFFAOYSA-N
MW324.30 g/mol
LogP1.30
Rot. Bonds3

About [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] acetate

[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] acetate (PubChem CID 169393074) has the molecular formula C16H12N4O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] acetate
PubChem CID169393074
Molecular FormulaC16H12N4O4
Molecular Weight324.30 g/mol
Exact Mass324.09
IUPAC Name[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] acetate
SMILESCOc1cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)ccc1OC(C)=O
InChIInChI=1S/C16H12N4O4/c1-8(21)24-12-4-3-9(5-13(12)23-2)14-10(6-17)15(19)20-16(22)11(14)7-18/h3-5H,1-2H3,(H3,19,20,22)
InChIKeyMRXKOLMUMOJPLC-UHFFFAOYSA-N
XLogP1.30
TPSA141.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] propanoate
CID 169394799
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] acetate
CID 169394543
2-amino-4-(3-methoxy-4-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393833
2-amino-4-(4-fluoro-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393173
2-amino-4-(4-methoxy-3-phenylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395414
2-amino-4-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395911
[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] acetate
CID 169395905
2-amino-4-[3-methoxy-4-[(2,4,6-trichlorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395332
2-amino-4-[3-methoxy-4-(4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394466
2-amino-4-(3-methoxy-4-pyrrolidin-1-ylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394299
2-amino-4-(3-iodo-4,5-dimethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393341
2-amino-4-[3-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393320

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] acetate?
The IUPAC name of [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] acetate (CID 169393074) is [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] acetate?
The canonical SMILES for [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] acetate is COc1cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)ccc1OC(C)=O.
What is the InChIKey of [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] acetate?
The InChIKey is MRXKOLMUMOJPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4/c1-8(21)24-12-4-3-9(5-13(12)23-2)14-10(6-17)15(19)20-16(22)11(14)7-18/h3-5H,1-2H3,(H3,19,20,22).
What are the key properties of [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] acetate?
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] acetate has a molecular weight of 324.30 g/mol, XLogP of 1.30, 3 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-methoxyphenyl] acetate is sourced from PubChem (CID 169393074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).