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

C18H14BrN5O2 — CID 169394984

IUPAC2-amino-4-[5-bromo-2-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESN#CCCCCOc1ccc(Br)cc1-c1c(C#N)c(N)[nH]c(=O)c1C#N
InChIInChI=1S/C18H14BrN5O2/c19-11-4-5-15(26-7-3-1-2-6-20)12(8-11)16-13(9-21)17(23)24-18(25)14(16)10-22/h4-5,8H,1-3,7H2,(H3,23,24,25)
InChIKeyVREWLQHHXKHDPI-UHFFFAOYSA-N
MW412.25 g/mol
LogP3.20
Rot. Bonds6

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

2-amino-4-[5-bromo-2-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile (PubChem CID 169394984) has the molecular formula C18H14BrN5O2 and a molecular weight of 412.25 g/mol. Its IUPAC name is 2-amino-4-[5-bromo-2-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-[5-bromo-2-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
PubChem CID169394984
Molecular FormulaC18H14BrN5O2
Molecular Weight412.25 g/mol
Exact Mass411.03
IUPAC Name2-amino-4-[5-bromo-2-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESN#CCCCCOc1ccc(Br)cc1-c1c(C#N)c(N)[nH]c(=O)c1C#N
InChIInChI=1S/C18H14BrN5O2/c19-11-4-5-15(26-7-3-1-2-6-20)12(8-11)16-13(9-21)17(23)24-18(25)14(16)10-22/h4-5,8H,1-3,7H2,(H3,23,24,25)
InChIKeyVREWLQHHXKHDPI-UHFFFAOYSA-N
XLogP3.20
TPSA139.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.25
LogP ≤ 53.20
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

2-amino-4-[5-bromo-2-(3-cyanopropoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394959
2-amino-4-(4-bromo-2-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394250
ethyl 2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-bromophenoxy]acetate
CID 169393682
2-amino-4-(2-butoxy-5-chlorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393559
2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-bromophenoxy]-N-(4-methylphenyl)acetamide
CID 169395130
2-amino-4-[5-chloro-2-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394382
2-amino-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395066
2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-chlorophenoxy]acetic acid
CID 169394440
6-[4-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenoxy]hexanenitrile
CID 168552414
2-amino-4-(5-bromo-2-piperidin-1-ylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395686
2-amino-4-(5-methoxy-2-prop-2-ynoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394443
2-amino-4-(4-methyl-3-pentoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393789

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-bromo-2-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-[5-bromo-2-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile (CID 169394984) is 2-amino-4-[5-bromo-2-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-[5-bromo-2-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-[5-bromo-2-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile is N#CCCCCOc1ccc(Br)cc1-c1c(C#N)c(N)[nH]c(=O)c1C#N.
What is the InChIKey of 2-amino-4-[5-bromo-2-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is VREWLQHHXKHDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5O2/c19-11-4-5-15(26-7-3-1-2-6-20)12(8-11)16-13(9-21)17(23)24-18(25)14(16)10-22/h4-5,8H,1-3,7H2,(H3,23,24,25).
What are the key properties of 2-amino-4-[5-bromo-2-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
2-amino-4-[5-bromo-2-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 412.25 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-bromo-2-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 169394984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).