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

C17H12BrN5O2 — CID 169394959

IUPAC2-amino-4-[5-bromo-2-(3-cyanopropoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESN#CCCCOc1ccc(Br)cc1-c1c(C#N)c(N)[nH]c(=O)c1C#N
InChIInChI=1S/C17H12BrN5O2/c18-10-3-4-14(25-6-2-1-5-19)11(7-10)15-12(8-20)16(22)23-17(24)13(15)9-21/h3-4,7H,1-2,6H2,(H3,22,23,24)
InChIKeyRSQDCSBRLFSUKE-UHFFFAOYSA-N
MW398.22 g/mol
LogP2.81
Rot. Bonds5

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

2-amino-4-[5-bromo-2-(3-cyanopropoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile (PubChem CID 169394959) has the molecular formula C17H12BrN5O2 and a molecular weight of 398.22 g/mol. Its IUPAC name is 2-amino-4-[5-bromo-2-(3-cyanopropoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-[5-bromo-2-(3-cyanopropoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
PubChem CID169394959
Molecular FormulaC17H12BrN5O2
Molecular Weight398.22 g/mol
Exact Mass397.02
IUPAC Name2-amino-4-[5-bromo-2-(3-cyanopropoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESN#CCCCOc1ccc(Br)cc1-c1c(C#N)c(N)[nH]c(=O)c1C#N
InChIInChI=1S/C17H12BrN5O2/c18-10-3-4-14(25-6-2-1-5-19)11(7-10)15-12(8-20)16(22)23-17(24)13(15)9-21/h3-4,7H,1-2,6H2,(H3,22,23,24)
InChIKeyRSQDCSBRLFSUKE-UHFFFAOYSA-N
XLogP2.81
TPSA139.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.22
LogP ≤ 52.81
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-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394984
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
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-(5-chloro-2-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393229
2-amino-4-[5-bromo-2-(cyanomethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405776

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-bromo-2-(3-cyanopropoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-[5-bromo-2-(3-cyanopropoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile (CID 169394959) is 2-amino-4-[5-bromo-2-(3-cyanopropoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-[5-bromo-2-(3-cyanopropoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-[5-bromo-2-(3-cyanopropoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile is N#CCCCOc1ccc(Br)cc1-c1c(C#N)c(N)[nH]c(=O)c1C#N.
What is the InChIKey of 2-amino-4-[5-bromo-2-(3-cyanopropoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is RSQDCSBRLFSUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN5O2/c18-10-3-4-14(25-6-2-1-5-19)11(7-10)15-12(8-20)16(22)23-17(24)13(15)9-21/h3-4,7H,1-2,6H2,(H3,22,23,24).
What are the key properties of 2-amino-4-[5-bromo-2-(3-cyanopropoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
2-amino-4-[5-bromo-2-(3-cyanopropoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 398.22 g/mol, XLogP of 2.81, 5 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-(3-cyanopropoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 169394959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).