2-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione

C35H35N5O5 — CID 4988936

About 2-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione

2-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione (PubChem CID 4988936) has the molecular formula C35H35N5O5 and a molecular weight of 605.70 g/mol. Its IUPAC name is 2-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
• PubChem CID: 4988936
• Molecular Formula: C35H35N5O5
• Molecular Weight: 605.70 g/mol
• Exact Mass: 605.26
• IUPAC Name: 2-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
• SMILES: CC1C(CN2CCN(c3ncccn3)CC2)OC(c2cccc(N3C(=O)c4ccccc4C3=O)c2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C35H35N5O5/c1-23-30(21-38-16-18-39(19-17-38)35-36-14-5-15-37-35)44-34(45-31(23)25-12-10-24(22-41)11-13-25)26-6-4-7-27(20-26)40-32(42)28-8-2-3-9-29(28)33(40)43/h2-15,20,23,30-31,34,41H,16-19,21-22H2,1H3
• InChIKey: AQWFRNVVCXJNQX-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 108.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.70
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?

The IUPAC name of 2-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione (CID 4988936) is 2-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?

The canonical SMILES for 2-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione is CC1C(CN2CCN(c3ncccn3)CC2)OC(c2cccc(N3C(=O)c4ccccc4C3=O)c2)OC1c1ccc(CO)cc1.

What is the InChIKey of 2-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?

The InChIKey is AQWFRNVVCXJNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O5/c1-23-30(21-38-16-18-39(19-17-38)35-36-14-5-15-37-35)44-34(45-31(23)25-12-10-24(22-41)11-13-25)26-6-4-7-27(20-26)40-32(42)28-8-2-3-9-29(28)33(40)43/h2-15,20,23,30-31,34,41H,16-19,21-22H2,1H3.

What are the key properties of 2-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?

2-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione has a molecular weight of 605.70 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 4988936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).