4-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxybenzonitrile

C18H13N3O2 — CID 4226629

IUPAC4-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxybenzonitrile
SMILESCOc1ccc(-c2cnc(Oc3ccc(C#N)cc3)nc2)cc1
InChIInChI=1S/C18H13N3O2/c1-22-16-8-4-14(5-9-16)15-11-20-18(21-12-15)23-17-6-2-13(10-19)3-7-17/h2-9,11-12H,1H3
InChIKeyJKUJXKRCKMHLKJ-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.82
Rot. Bonds4

About 4-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxybenzonitrile

4-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxybenzonitrile (PubChem CID 4226629) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 4-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxybenzonitrile
PubChem CID4226629
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Name4-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxybenzonitrile
SMILESCOc1ccc(-c2cnc(Oc3ccc(C#N)cc3)nc2)cc1
InChIInChI=1S/C18H13N3O2/c1-22-16-8-4-14(5-9-16)15-11-20-18(21-12-15)23-17-6-2-13(10-19)3-7-17/h2-9,11-12H,1H3
InChIKeyJKUJXKRCKMHLKJ-UHFFFAOYSA-N
XLogP3.82
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxybenzonitrile?
The IUPAC name of 4-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxybenzonitrile (CID 4226629) is 4-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxybenzonitrile.
What is the SMILES notation for 4-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxybenzonitrile?
The canonical SMILES for 4-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxybenzonitrile is COc1ccc(-c2cnc(Oc3ccc(C#N)cc3)nc2)cc1.
What is the InChIKey of 4-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxybenzonitrile?
The InChIKey is JKUJXKRCKMHLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c1-22-16-8-4-14(5-9-16)15-11-20-18(21-12-15)23-17-6-2-13(10-19)3-7-17/h2-9,11-12H,1H3.
What are the key properties of 4-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxybenzonitrile?
4-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxybenzonitrile has a molecular weight of 303.32 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxybenzonitrile is sourced from PubChem (CID 4226629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).