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

C36H42N6O4 — CID 4656586

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

1-benzyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea (PubChem CID 4656586) has the molecular formula C36H42N6O4 and a molecular weight of 622.77 g/mol. Its IUPAC name is 1-benzyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
• PubChem CID: 4656586
• Molecular Formula: C36H42N6O4
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.33
• IUPAC Name: 1-benzyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
• SMILES: CC1C(CN2CCN(c3ncccn3)CC2)OC(c2ccc(CNC(=O)NCc3ccccc3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C36H42N6O4/c1-26-32(24-41-18-20-42(21-19-41)35-37-16-5-17-38-35)45-34(46-33(26)30-12-10-29(25-43)11-13-30)31-14-8-28(9-15-31)23-40-36(44)39-22-27-6-3-2-4-7-27/h2-17,26,32-34,43H,18-25H2,1H3,(H2,39,40,44)
• InChIKey: KTADJZGDYYFXHE-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 112.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea (CID 4656586) is 1-benzyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea.

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

The canonical SMILES for 1-benzyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea is CC1C(CN2CCN(c3ncccn3)CC2)OC(c2ccc(CNC(=O)NCc3ccccc3)cc2)OC1c1ccc(CO)cc1.

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

The InChIKey is KTADJZGDYYFXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O4/c1-26-32(24-41-18-20-42(21-19-41)35-37-16-5-17-38-35)45-34(46-33(26)30-12-10-29(25-43)11-13-30)31-14-8-28(9-15-31)23-40-36(44)39-22-27-6-3-2-4-7-27/h2-17,26,32-34,43H,18-25H2,1H3,(H2,39,40,44).

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

1-benzyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea has a molecular weight of 622.77 g/mol, XLogP of 4.58, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea is sourced from PubChem (CID 4656586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).