3-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile

C24H19N5O2 — CID 70871526

IUPAC3-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile
SMILESCCOc1cnc(-c2cccc(Cc3nn(-c4cccc(C#N)c4)ccc3=O)c2)nc1
InChIInChI=1S/C24H19N5O2/c1-2-31-21-15-26-24(27-16-21)19-7-3-5-17(11-19)13-22-23(30)9-10-29(28-22)20-8-4-6-18(12-20)14-25/h3-12,15-16H,2,13H2,1H3
InChIKeyMUIRVKGMMHNJTB-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.55
Rot. Bonds6

About 3-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile

3-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile (PubChem CID 70871526) has the molecular formula C24H19N5O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is 3-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile
PubChem CID70871526
Molecular FormulaC24H19N5O2
Molecular Weight409.45 g/mol
Exact Mass409.15
IUPAC Name3-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile
SMILESCCOc1cnc(-c2cccc(Cc3nn(-c4cccc(C#N)c4)ccc3=O)c2)nc1
InChIInChI=1S/C24H19N5O2/c1-2-31-21-15-26-24(27-16-21)19-7-3-5-17(11-19)13-22-23(30)9-10-29(28-22)20-8-4-6-18(12-20)14-25/h3-12,15-16H,2,13H2,1H3
InChIKeyMUIRVKGMMHNJTB-UHFFFAOYSA-N
XLogP3.55
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile?
The IUPAC name of 3-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile (CID 70871526) is 3-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile.
What is the SMILES notation for 3-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile?
The canonical SMILES for 3-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile is CCOc1cnc(-c2cccc(Cc3nn(-c4cccc(C#N)c4)ccc3=O)c2)nc1.
What is the InChIKey of 3-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile?
The InChIKey is MUIRVKGMMHNJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O2/c1-2-31-21-15-26-24(27-16-21)19-7-3-5-17(11-19)13-22-23(30)9-10-29(28-22)20-8-4-6-18(12-20)14-25/h3-12,15-16H,2,13H2,1H3.
What are the key properties of 3-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile?
3-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile has a molecular weight of 409.45 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile is sourced from PubChem (CID 70871526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).