1-butyl-4-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile

C22H21N3O2 — CID 25003298

IUPAC1-butyl-4-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile
SMILESCCCCn1ccc(-c2ccc(Oc3cccnc3C)cc2)c(C#N)c1=O
InChIInChI=1S/C22H21N3O2/c1-3-4-13-25-14-11-19(20(15-23)22(25)26)17-7-9-18(10-8-17)27-21-6-5-12-24-16(21)2/h5-12,14H,3-4,13H2,1-2H3
InChIKeyXQQLUFFVNPOANS-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.68
Rot. Bonds6

About 1-butyl-4-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile

1-butyl-4-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile (PubChem CID 25003298) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-butyl-4-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-butyl-4-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile
PubChem CID25003298
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name1-butyl-4-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile
SMILESCCCCn1ccc(-c2ccc(Oc3cccnc3C)cc2)c(C#N)c1=O
InChIInChI=1S/C22H21N3O2/c1-3-4-13-25-14-11-19(20(15-23)22(25)26)17-7-9-18(10-8-17)27-21-6-5-12-24-16(21)2/h5-12,14H,3-4,13H2,1-2H3
InChIKeyXQQLUFFVNPOANS-UHFFFAOYSA-N
XLogP4.68
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-butyl-4-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile (CID 25003298) is 1-butyl-4-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-butyl-4-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-butyl-4-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile is CCCCn1ccc(-c2ccc(Oc3cccnc3C)cc2)c(C#N)c1=O.
What is the InChIKey of 1-butyl-4-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile?
The InChIKey is XQQLUFFVNPOANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-3-4-13-25-14-11-19(20(15-23)22(25)26)17-7-9-18(10-8-17)27-21-6-5-12-24-16(21)2/h5-12,14H,3-4,13H2,1-2H3.
What are the key properties of 1-butyl-4-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile?
1-butyl-4-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 359.43 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 25003298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).