2-[(4-methoxyphenyl)methoxy]-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile

C30H28N4O3 — CID 157485501

About 2-[(4-methoxyphenyl)methoxy]-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile

2-[(4-methoxyphenyl)methoxy]-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile (PubChem CID 157485501) has the molecular formula C30H28N4O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methoxy]-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(4-methoxyphenyl)methoxy]-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
• PubChem CID: 157485501
• Molecular Formula: C30H28N4O3
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.22
• IUPAC Name: 2-[(4-methoxyphenyl)methoxy]-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
• SMILES: COc1ccc(COc2ccc(-c3ccnc(Cc4ccc(N5CCOCC5)cc4)n3)cc2C#N)cc1
• InChI: InChI=1S/C30H28N4O3/c1-35-27-9-4-23(5-10-27)21-37-29-11-6-24(19-25(29)20-31)28-12-13-32-30(33-28)18-22-2-7-26(8-3-22)34-14-16-36-17-15-34/h2-13,19H,14-18,21H2,1H3
• InChIKey: BWQYKZURJGWCBY-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 80.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methoxy]-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 2-[(4-methoxyphenyl)methoxy]-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile (CID 157485501) is 2-[(4-methoxyphenyl)methoxy]-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 2-[(4-methoxyphenyl)methoxy]-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 2-[(4-methoxyphenyl)methoxy]-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile is COc1ccc(COc2ccc(-c3ccnc(Cc4ccc(N5CCOCC5)cc4)n3)cc2C#N)cc1.

What is the InChIKey of 2-[(4-methoxyphenyl)methoxy]-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile?

The InChIKey is BWQYKZURJGWCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3/c1-35-27-9-4-23(5-10-27)21-37-29-11-6-24(19-25(29)20-31)28-12-13-32-30(33-28)18-22-2-7-26(8-3-22)34-14-16-36-17-15-34/h2-13,19H,14-18,21H2,1H3.

What are the key properties of 2-[(4-methoxyphenyl)methoxy]-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile?

2-[(4-methoxyphenyl)methoxy]-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile has a molecular weight of 492.58 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methoxyphenyl)methoxy]-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 157485501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).