2-amino-4-(4-butoxy-3-chloro-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile

C18H17ClN4O3 — CID 169394552

IUPAC2-amino-4-(4-butoxy-3-chloro-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESCCCCOc1c(Cl)cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc1OC
InChIInChI=1S/C18H17ClN4O3/c1-3-4-5-26-16-13(19)6-10(7-14(16)25-2)15-11(8-20)17(22)23-18(24)12(15)9-21/h6-7H,3-5H2,1-2H3,(H3,22,23,24)
InChIKeyZEYGKVIFKLHCNA-UHFFFAOYSA-N
MW372.81 g/mol
LogP3.21
Rot. Bonds6

About 2-amino-4-(4-butoxy-3-chloro-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile

2-amino-4-(4-butoxy-3-chloro-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile (PubChem CID 169394552) has the molecular formula C18H17ClN4O3 and a molecular weight of 372.81 g/mol. Its IUPAC name is 2-amino-4-(4-butoxy-3-chloro-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-butoxy-3-chloro-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
PubChem CID169394552
Molecular FormulaC18H17ClN4O3
Molecular Weight372.81 g/mol
Exact Mass372.10
IUPAC Name2-amino-4-(4-butoxy-3-chloro-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESCCCCOc1c(Cl)cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc1OC
InChIInChI=1S/C18H17ClN4O3/c1-3-4-5-26-16-13(19)6-10(7-14(16)25-2)15-11(8-20)17(22)23-18(24)12(15)9-21/h6-7H,3-5H2,1-2H3,(H3,22,23,24)
InChIKeyZEYGKVIFKLHCNA-UHFFFAOYSA-N
XLogP3.21
TPSA124.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] acetate
CID 169394543
methyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenoxy]propanoate
CID 169395188
2-amino-4-(3-bromo-5-chloro-4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394477
2-amino-4-(4-methyl-3-pentoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393789
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] benzoate
CID 169395026
2-amino-4-(3-iodo-4,5-dimethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393341
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-ethoxy-5-iodo-4-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395101
2-amino-4-(3,4-dimethoxy-5-prop-2-enylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394165
2-amino-4-(2-butoxy-5-chlorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393559
2-amino-4-(4-fluoro-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393173
2-amino-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395097

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-butoxy-3-chloro-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(4-butoxy-3-chloro-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile (CID 169394552) is 2-amino-4-(4-butoxy-3-chloro-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(4-butoxy-3-chloro-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(4-butoxy-3-chloro-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile is CCCCOc1c(Cl)cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc1OC.
What is the InChIKey of 2-amino-4-(4-butoxy-3-chloro-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is ZEYGKVIFKLHCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3/c1-3-4-5-26-16-13(19)6-10(7-14(16)25-2)15-11(8-20)17(22)23-18(24)12(15)9-21/h6-7H,3-5H2,1-2H3,(H3,22,23,24).
What are the key properties of 2-amino-4-(4-butoxy-3-chloro-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
2-amino-4-(4-butoxy-3-chloro-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 372.81 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-butoxy-3-chloro-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 169394552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).