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

C21H14N4O3 — CID 169394787

IUPAC[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(-c3c(C#N)c(N)[nH]c(=O)c3C#N)cc2)cc1
InChIInChI=1S/C21H14N4O3/c1-12-2-4-14(5-3-12)21(27)28-15-8-6-13(7-9-15)18-16(10-22)19(24)25-20(26)17(18)11-23/h2-9H,1H3,(H3,24,25,26)
InChIKeyPAGZOTLFJQAOBT-UHFFFAOYSA-N
MW370.37 g/mol
LogP2.90
Rot. Bonds3

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

[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] 4-methylbenzoate (PubChem CID 169394787) has the molecular formula C21H14N4O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] 4-methylbenzoate
PubChem CID169394787
Molecular FormulaC21H14N4O3
Molecular Weight370.37 g/mol
Exact Mass370.11
IUPAC Name[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(-c3c(C#N)c(N)[nH]c(=O)c3C#N)cc2)cc1
InChIInChI=1S/C21H14N4O3/c1-12-2-4-14(5-3-12)21(27)28-15-8-6-13(7-9-15)18-16(10-22)19(24)25-20(26)17(18)11-23/h2-9H,1H3,(H3,24,25,26)
InChIKeyPAGZOTLFJQAOBT-UHFFFAOYSA-N
XLogP2.90
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[4-(4-methylphenyl)sulfonylphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395284
2-amino-6-oxo-4-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyridine-3,5-dicarbonitrile
CID 169395006
methyl 4-[3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propoxy]benzoate
CID 169395668
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] benzoate
CID 169395026
2-amino-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393917
2-amino-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyridine-3,5-dicarbonitrile
CID 169393028
2-amino-4-[4-(methoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394967
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
(4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 59193574
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxy-6-iodophenyl] benzoate
CID 169395105
2-amino-6-oxo-4-(4-phenylmethoxyphenyl)-1H-pyridine-3,5-dicarbonitrile
CID 169393056

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] 4-methylbenzoate?
The IUPAC name of [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] 4-methylbenzoate (CID 169394787) is [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] 4-methylbenzoate?
The canonical SMILES for [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(-c3c(C#N)c(N)[nH]c(=O)c3C#N)cc2)cc1.
What is the InChIKey of [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] 4-methylbenzoate?
The InChIKey is PAGZOTLFJQAOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O3/c1-12-2-4-14(5-3-12)21(27)28-15-8-6-13(7-9-15)18-16(10-22)19(24)25-20(26)17(18)11-23/h2-9H,1H3,(H3,24,25,26).
What are the key properties of [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] 4-methylbenzoate?
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] 4-methylbenzoate has a molecular weight of 370.37 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] 4-methylbenzoate is sourced from PubChem (CID 169394787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).