2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol

C24H31N5O3 — CID 98566069

About 2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol

2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol (PubChem CID 98566069) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol
• PubChem CID: 98566069
• Molecular Formula: C24H31N5O3
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.24
• IUPAC Name: 2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol
• SMILES: COc1cc(CN2CCN(Cc3cccn3-c3ncccn3)C[C@H]2CCO)cc(OC)c1
• InChI: InChI=1S/C24H31N5O3/c1-31-22-13-19(14-23(15-22)32-2)16-28-11-10-27(17-20(28)6-12-30)18-21-5-3-9-29(21)24-25-7-4-8-26-24/h3-5,7-9,13-15,20,30H,6,10-12,16-18H2,1-2H3/t20-/m1/s1
• InChIKey: UZWCYTGHTPKKPZ-HXUWFJFHSA-N
• XLogP: 2.35
• TPSA: 75.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol?

The IUPAC name of 2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol (CID 98566069) is 2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol.

What is the SMILES notation for 2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol?

The canonical SMILES for 2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol is COc1cc(CN2CCN(Cc3cccn3-c3ncccn3)C[C@H]2CCO)cc(OC)c1.

What is the InChIKey of 2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol?

The InChIKey is UZWCYTGHTPKKPZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-31-22-13-19(14-23(15-22)32-2)16-28-11-10-27(17-20(28)6-12-30)18-21-5-3-9-29(21)24-25-7-4-8-26-24/h3-5,7-9,13-15,20,30H,6,10-12,16-18H2,1-2H3/t20-/m1/s1.

What are the key properties of 2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol?

2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol has a molecular weight of 437.54 g/mol, XLogP of 2.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 98566069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).