5-[2-[[3-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C29H33N5O3 — CID 158933140

About 5-[2-[[3-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[[3-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 158933140) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is 5-[2-[[3-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 5-[2-[[3-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 158933140
• Molecular Formula: C29H33N5O3
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.26
• IUPAC Name: 5-[2-[[3-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: N#Cc1cc(-c2ccnc(Cc3cccc(N4CCN(CCO)CC4)c3)n2)ccc1OC1CCOCC1
• InChI: InChI=1S/C29H33N5O3/c30-21-24-20-23(4-5-28(24)37-26-7-16-36-17-8-26)27-6-9-31-29(32-27)19-22-2-1-3-25(18-22)34-12-10-33(11-13-34)14-15-35/h1-6,9,18,20,26,35H,7-8,10-17,19H2
• InChIKey: JJHXCPDVFGTCEO-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 94.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[3-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 5-[2-[[3-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 158933140) is 5-[2-[[3-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 5-[2-[[3-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 5-[2-[[3-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc(Cc3cccc(N4CCN(CCO)CC4)c3)n2)ccc1OC1CCOCC1.

What is the InChIKey of 5-[2-[[3-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is JJHXCPDVFGTCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c30-21-24-20-23(4-5-28(24)37-26-7-16-36-17-8-26)27-6-9-31-29(32-27)19-22-2-1-3-25(18-22)34-12-10-33(11-13-34)14-15-35/h1-6,9,18,20,26,35H,7-8,10-17,19H2.

What are the key properties of 5-[2-[[3-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

5-[2-[[3-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 499.62 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[3-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 158933140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).