2-amino-4-[3-methoxy-4-(4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile

C20H13N5O5 — CID 169394466

IUPAC2-amino-4-[3-methoxy-4-(4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESCOc1cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)ccc1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H13N5O5/c1-29-17-8-11(18-14(9-21)19(23)24-20(26)15(18)10-22)2-7-16(17)30-13-5-3-12(4-6-13)25(27)28/h2-8H,1H3,(H3,23,24,26)
InChIKeyBBVIMSZCWUBKAA-UHFFFAOYSA-N
MW403.35 g/mol
LogP3.08
Rot. Bonds5

About 2-amino-4-[3-methoxy-4-(4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile

2-amino-4-[3-methoxy-4-(4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile (PubChem CID 169394466) has the molecular formula C20H13N5O5 and a molecular weight of 403.35 g/mol. Its IUPAC name is 2-amino-4-[3-methoxy-4-(4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-[3-methoxy-4-(4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
PubChem CID169394466
Molecular FormulaC20H13N5O5
Molecular Weight403.35 g/mol
Exact Mass403.09
IUPAC Name2-amino-4-[3-methoxy-4-(4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESCOc1cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)ccc1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H13N5O5/c1-29-17-8-11(18-14(9-21)19(23)24-20(26)15(18)10-22)2-7-16(17)30-13-5-3-12(4-6-13)25(27)28/h2-8H,1H3,(H3,23,24,26)
InChIKeyBBVIMSZCWUBKAA-UHFFFAOYSA-N
XLogP3.08
TPSA168.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(3-methoxy-4-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393833
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] acetate
CID 169393074
2-amino-4-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395911
2-amino-4-(4-fluoro-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393173
2-amino-4-[3-(4-methoxyphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393882
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] propanoate
CID 169394799
2-amino-4-(4-methoxy-3-phenylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395414
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-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
2-amino-4-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395733

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-methoxy-4-(4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-[3-methoxy-4-(4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile (CID 169394466) is 2-amino-4-[3-methoxy-4-(4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-[3-methoxy-4-(4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-[3-methoxy-4-(4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile is COc1cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)ccc1Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-amino-4-[3-methoxy-4-(4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is BBVIMSZCWUBKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O5/c1-29-17-8-11(18-14(9-21)19(23)24-20(26)15(18)10-22)2-7-16(17)30-13-5-3-12(4-6-13)25(27)28/h2-8H,1H3,(H3,23,24,26).
What are the key properties of 2-amino-4-[3-methoxy-4-(4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
2-amino-4-[3-methoxy-4-(4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 403.35 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-methoxy-4-(4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 169394466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).