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

C18H10BrN5O — CID 169394588

IUPAC2-amino-4-[4-(5-bromo-2-pyridinyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)[nH]c(=O)c(C#N)c1-c1ccc(-c2ccc(Br)cn2)cc1
InChIInChI=1S/C18H10BrN5O/c19-12-5-6-15(23-9-12)10-1-3-11(4-2-10)16-13(7-20)17(22)24-18(25)14(16)8-21/h1-6,9H,(H3,22,24,25)
InChIKeyCBMIPKNVBVXGCQ-UHFFFAOYSA-N
MW392.22 g/mol
LogP3.19
Rot. Bonds2

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

2-amino-4-[4-(5-bromo-2-pyridinyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile (PubChem CID 169394588) has the molecular formula C18H10BrN5O and a molecular weight of 392.22 g/mol. Its IUPAC name is 2-amino-4-[4-(5-bromo-2-pyridinyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-(5-bromo-2-pyridinyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
PubChem CID169394588
Molecular FormulaC18H10BrN5O
Molecular Weight392.22 g/mol
Exact Mass391.01
IUPAC Name2-amino-4-[4-(5-bromo-2-pyridinyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)[nH]c(=O)c(C#N)c1-c1ccc(-c2ccc(Br)cn2)cc1
InChIInChI=1S/C18H10BrN5O/c19-12-5-6-15(23-9-12)10-1-3-11(4-2-10)16-13(7-20)17(22)24-18(25)14(16)8-21/h1-6,9H,(H3,22,24,25)
InChIKeyCBMIPKNVBVXGCQ-UHFFFAOYSA-N
XLogP3.19
TPSA119.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.22
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(5-bromo-2-pyridinyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-[4-(5-bromo-2-pyridinyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile (CID 169394588) is 2-amino-4-[4-(5-bromo-2-pyridinyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-[4-(5-bromo-2-pyridinyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-[4-(5-bromo-2-pyridinyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile is N#Cc1c(N)[nH]c(=O)c(C#N)c1-c1ccc(-c2ccc(Br)cn2)cc1.
What is the InChIKey of 2-amino-4-[4-(5-bromo-2-pyridinyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is CBMIPKNVBVXGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrN5O/c19-12-5-6-15(23-9-12)10-1-3-11(4-2-10)16-13(7-20)17(22)24-18(25)14(16)8-21/h1-6,9H,(H3,22,24,25).
What are the key properties of 2-amino-4-[4-(5-bromo-2-pyridinyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
2-amino-4-[4-(5-bromo-2-pyridinyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 392.22 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(5-bromo-2-pyridinyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 169394588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).