3-[1-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

C22H16N6O — CID 68503024

IUPAC3-[1-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(N)cn4)c3)n2)c1
InChIInChI=1S/C22H16N6O/c23-11-15-3-1-5-17(9-15)20-7-8-21(29)28(27-20)14-16-4-2-6-18(10-16)22-25-12-19(24)13-26-22/h1-10,12-13H,14,24H2
InChIKeyCRJDMMQGQLWOBY-UHFFFAOYSA-N
MW380.41 g/mol
LogP2.87
Rot. Bonds4

About 3-[1-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

3-[1-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (PubChem CID 68503024) has the molecular formula C22H16N6O and a molecular weight of 380.41 g/mol. Its IUPAC name is 3-[1-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
PubChem CID68503024
Molecular FormulaC22H16N6O
Molecular Weight380.41 g/mol
Exact Mass380.14
IUPAC Name3-[1-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(N)cn4)c3)n2)c1
InChIInChI=1S/C22H16N6O/c23-11-15-3-1-5-17(9-15)20-7-8-21(29)28(27-20)14-16-4-2-6-18(10-16)22-25-12-19(24)13-26-22/h1-10,12-13H,14,24H2
InChIKeyCRJDMMQGQLWOBY-UHFFFAOYSA-N
XLogP2.87
TPSA110.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The IUPAC name of 3-[1-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (CID 68503024) is 3-[1-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.
What is the SMILES notation for 3-[1-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The canonical SMILES for 3-[1-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(N)cn4)c3)n2)c1.
What is the InChIKey of 3-[1-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The InChIKey is CRJDMMQGQLWOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O/c23-11-15-3-1-5-17(9-15)20-7-8-21(29)28(27-20)14-16-4-2-6-18(10-16)22-25-12-19(24)13-26-22/h1-10,12-13H,14,24H2.
What are the key properties of 3-[1-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
3-[1-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile has a molecular weight of 380.41 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is sourced from PubChem (CID 68503024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).