2-amino-6-(4-butoxy-2-hydroxy-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile

C25H26N4O7 — CID 135488028

IUPAC2-amino-6-(4-butoxy-2-hydroxy-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
SMILESCCCCOc1cc(O)c(-c2cc(-c3cc(OC)c(OC)c(OC)c3)c(C#N)c(N)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H26N4O7/c1-5-6-7-36-21-12-20(30)16(11-19(21)29(31)32)18-10-15(17(13-26)25(27)28-18)14-8-22(33-2)24(35-4)23(9-14)34-3/h8-12,30H,5-7H2,1-4H3,(H2,27,28)
InChIKeyOYFWWEAHYPFSSF-UHFFFAOYSA-N
MW494.50 g/mol
LogP4.69
Rot. Bonds10

About 2-amino-6-(4-butoxy-2-hydroxy-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile

2-amino-6-(4-butoxy-2-hydroxy-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile (PubChem CID 135488028) has the molecular formula C25H26N4O7 and a molecular weight of 494.50 g/mol. Its IUPAC name is 2-amino-6-(4-butoxy-2-hydroxy-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-(4-butoxy-2-hydroxy-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
PubChem CID135488028
Molecular FormulaC25H26N4O7
Molecular Weight494.50 g/mol
Exact Mass494.18
IUPAC Name2-amino-6-(4-butoxy-2-hydroxy-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
SMILESCCCCOc1cc(O)c(-c2cc(-c3cc(OC)c(OC)c(OC)c3)c(C#N)c(N)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H26N4O7/c1-5-6-7-36-21-12-20(30)16(11-19(21)29(31)32)18-10-15(17(13-26)25(27)28-18)14-8-22(33-2)24(35-4)23(9-14)34-3/h8-12,30H,5-7H2,1-4H3,(H2,27,28)
InChIKeyOYFWWEAHYPFSSF-UHFFFAOYSA-N
XLogP4.69
TPSA162.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-methoxyphenyl)-6-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
CID 70111563
2-amino-6-(4-phenylphenyl)-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
CID 4636477
2-amino-6-(3,4-dimethylphenyl)-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
CID 3502077
N-[4-(4-butoxy-2-hydroxyphenyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]nitramide
CID 135848314
2-amino-4-(3-bromo-4-methoxyphenyl)-6-(2-nitrophenyl)pyridine-3-carbonitrile
CID 5229295
2-butoxy-5-methoxy-4-nitrobenzonitrile
CID 151778779
2-amino-4-(4-methoxyphenyl)-6-(4-nitrophenyl)pyridine-3-carbonitrile
CID 793424
2-amino-6-(2,5-dimethylfuran-3-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)pyridine-3-carbonitrile
CID 135990715
methyl 4-[2-amino-3-cyano-6-(2-nitrophenyl)-4-pyridinyl]benzoate
CID 5229288
2-amino-4-(3,4-dimethoxyphenyl)-6-(4-hydroxyphenyl)pyridine-3-carbonitrile
CID 856280
2-amino-6-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)pyridine-3-carbonitrile
CID 136691533
2-amino-6-(4-ethoxyphenyl)-4-(4-hexoxyphenyl)pyridine-3-carbonitrile
CID 5241329

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(4-butoxy-2-hydroxy-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile?
The IUPAC name of 2-amino-6-(4-butoxy-2-hydroxy-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile (CID 135488028) is 2-amino-6-(4-butoxy-2-hydroxy-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-6-(4-butoxy-2-hydroxy-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-6-(4-butoxy-2-hydroxy-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile is CCCCOc1cc(O)c(-c2cc(-c3cc(OC)c(OC)c(OC)c3)c(C#N)c(N)n2)cc1[N+](=O)[O-].
What is the InChIKey of 2-amino-6-(4-butoxy-2-hydroxy-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile?
The InChIKey is OYFWWEAHYPFSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O7/c1-5-6-7-36-21-12-20(30)16(11-19(21)29(31)32)18-10-15(17(13-26)25(27)28-18)14-8-22(33-2)24(35-4)23(9-14)34-3/h8-12,30H,5-7H2,1-4H3,(H2,27,28).
What are the key properties of 2-amino-6-(4-butoxy-2-hydroxy-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile?
2-amino-6-(4-butoxy-2-hydroxy-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile has a molecular weight of 494.50 g/mol, XLogP of 4.69, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(4-butoxy-2-hydroxy-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 135488028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).