4-[5-(4-methoxyphenyl)-6-oxo-1-(pyridin-2-ylmethyl)pyrimidin-2-yl]benzonitrile

C24H18N4O2 — CID 155932698

IUPAC4-[5-(4-methoxyphenyl)-6-oxo-1-(pyridin-2-ylmethyl)pyrimidin-2-yl]benzonitrile
SMILESCOc1ccc(-c2cnc(-c3ccc(C#N)cc3)n(Cc3ccccn3)c2=O)cc1
InChIInChI=1S/C24H18N4O2/c1-30-21-11-9-18(10-12-21)22-15-27-23(19-7-5-17(14-25)6-8-19)28(24(22)29)16-20-4-2-3-13-26-20/h2-13,15H,16H2,1H3
InChIKeyLSXPTQJNCYSYAS-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.90
Rot. Bonds5

About 4-[5-(4-methoxyphenyl)-6-oxo-1-(pyridin-2-ylmethyl)pyrimidin-2-yl]benzonitrile

4-[5-(4-methoxyphenyl)-6-oxo-1-(pyridin-2-ylmethyl)pyrimidin-2-yl]benzonitrile (PubChem CID 155932698) has the molecular formula C24H18N4O2 and a molecular weight of 394.43 g/mol. Its IUPAC name is 4-[5-(4-methoxyphenyl)-6-oxo-1-(pyridin-2-ylmethyl)pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-methoxyphenyl)-6-oxo-1-(pyridin-2-ylmethyl)pyrimidin-2-yl]benzonitrile
PubChem CID155932698
Molecular FormulaC24H18N4O2
Molecular Weight394.43 g/mol
Exact Mass394.14
IUPAC Name4-[5-(4-methoxyphenyl)-6-oxo-1-(pyridin-2-ylmethyl)pyrimidin-2-yl]benzonitrile
SMILESCOc1ccc(-c2cnc(-c3ccc(C#N)cc3)n(Cc3ccccn3)c2=O)cc1
InChIInChI=1S/C24H18N4O2/c1-30-21-11-9-18(10-12-21)22-15-27-23(19-7-5-17(14-25)6-8-19)28(24(22)29)16-20-4-2-3-13-26-20/h2-13,15H,16H2,1H3
InChIKeyLSXPTQJNCYSYAS-UHFFFAOYSA-N
XLogP3.90
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methoxyphenyl)-6-oxo-1-(pyridin-2-ylmethyl)pyrimidin-2-yl]benzonitrile?
The IUPAC name of 4-[5-(4-methoxyphenyl)-6-oxo-1-(pyridin-2-ylmethyl)pyrimidin-2-yl]benzonitrile (CID 155932698) is 4-[5-(4-methoxyphenyl)-6-oxo-1-(pyridin-2-ylmethyl)pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-(4-methoxyphenyl)-6-oxo-1-(pyridin-2-ylmethyl)pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 4-[5-(4-methoxyphenyl)-6-oxo-1-(pyridin-2-ylmethyl)pyrimidin-2-yl]benzonitrile is COc1ccc(-c2cnc(-c3ccc(C#N)cc3)n(Cc3ccccn3)c2=O)cc1.
What is the InChIKey of 4-[5-(4-methoxyphenyl)-6-oxo-1-(pyridin-2-ylmethyl)pyrimidin-2-yl]benzonitrile?
The InChIKey is LSXPTQJNCYSYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2/c1-30-21-11-9-18(10-12-21)22-15-27-23(19-7-5-17(14-25)6-8-19)28(24(22)29)16-20-4-2-3-13-26-20/h2-13,15H,16H2,1H3.
What are the key properties of 4-[5-(4-methoxyphenyl)-6-oxo-1-(pyridin-2-ylmethyl)pyrimidin-2-yl]benzonitrile?
4-[5-(4-methoxyphenyl)-6-oxo-1-(pyridin-2-ylmethyl)pyrimidin-2-yl]benzonitrile has a molecular weight of 394.43 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methoxyphenyl)-6-oxo-1-(pyridin-2-ylmethyl)pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 155932698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).