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

C21H13ClN4O4 — CID 169395026

IUPAC[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] benzoate
SMILESCOc1cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc(Cl)c1OC(=O)c1ccccc1
InChIInChI=1S/C21H13ClN4O4/c1-29-16-8-12(17-13(9-23)19(25)26-20(27)14(17)10-24)7-15(22)18(16)30-21(28)11-5-3-2-4-6-11/h2-8H,1H3,(H3,25,26,27)
InChIKeyAUEBNBLBRCBQME-UHFFFAOYSA-N
MW420.81 g/mol
LogP3.25
Rot. Bonds4

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

[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] benzoate (PubChem CID 169395026) has the molecular formula C21H13ClN4O4 and a molecular weight of 420.81 g/mol. Its IUPAC name is [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] benzoate.

Molecular Properties

Compound Name[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] benzoate
PubChem CID169395026
Molecular FormulaC21H13ClN4O4
Molecular Weight420.81 g/mol
Exact Mass420.06
IUPAC Name[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] benzoate
SMILESCOc1cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc(Cl)c1OC(=O)c1ccccc1
InChIInChI=1S/C21H13ClN4O4/c1-29-16-8-12(17-13(9-23)19(25)26-20(27)14(17)10-24)7-15(22)18(16)30-21(28)11-5-3-2-4-6-11/h2-8H,1H3,(H3,25,26,27)
InChIKeyAUEBNBLBRCBQME-UHFFFAOYSA-N
XLogP3.25
TPSA141.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.81
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] acetate
CID 169394543
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxy-6-iodophenyl] benzoate
CID 169395105
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-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
2-amino-4-(3-bromo-5-chloro-4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394477
2-amino-4-(4-methoxy-3-phenylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395414
2-amino-4-(3-iodo-4,5-dimethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393341
[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
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] propanoate
CID 169394799
2-amino-4-(4-fluoro-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393173

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] benzoate?
The IUPAC name of [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] benzoate (CID 169395026) is [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] benzoate.
What is the SMILES notation for [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] benzoate?
The canonical SMILES for [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] benzoate is COc1cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc(Cl)c1OC(=O)c1ccccc1.
What is the InChIKey of [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] benzoate?
The InChIKey is AUEBNBLBRCBQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN4O4/c1-29-16-8-12(17-13(9-23)19(25)26-20(27)14(17)10-24)7-15(22)18(16)30-21(28)11-5-3-2-4-6-11/h2-8H,1H3,(H3,25,26,27).
What are the key properties of [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] benzoate?
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] benzoate has a molecular weight of 420.81 g/mol, XLogP of 3.25, 4 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-chloro-6-methoxyphenyl] benzoate is sourced from PubChem (CID 169395026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).