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

C39H46N6O5 — CID 3700726

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

1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea (PubChem CID 3700726) has the molecular formula C39H46N6O5 and a molecular weight of 678.83 g/mol. Its IUPAC name is 1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea.

Molecular Properties

• Compound Name: 1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea
• PubChem CID: 3700726
• Molecular Formula: C39H46N6O5
• Molecular Weight: 678.83 g/mol
• Exact Mass: 678.35
• IUPAC Name: 1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea
• SMILES: CC(=O)C(Cc1ccccc1)NC(=O)NCc1ccc(C2OC(CN3CCN(c4ncccn4)CC3)C(C)C(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C39H46N6O5/c1-27-35(25-44-19-21-45(22-20-44)38-40-17-6-18-41-38)49-37(50-36(27)32-13-11-31(26-46)12-14-32)33-15-9-30(10-16-33)24-42-39(48)43-34(28(2)47)23-29-7-4-3-5-8-29/h3-18,27,34-37,46H,19-26H2,1-2H3,(H2,42,43,48)
• InChIKey: BFZQEOZQOATPBF-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 129.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.83
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea (CID 3700726) is 1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea.

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

The canonical SMILES for 1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea is CC(=O)C(Cc1ccccc1)NC(=O)NCc1ccc(C2OC(CN3CCN(c4ncccn4)CC3)C(C)C(c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is BFZQEOZQOATPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N6O5/c1-27-35(25-44-19-21-45(22-20-44)38-40-17-6-18-41-38)49-37(50-36(27)32-13-11-31(26-46)12-14-32)33-15-9-30(10-16-33)24-42-39(48)43-34(28(2)47)23-29-7-4-3-5-8-29/h3-18,27,34-37,46H,19-26H2,1-2H3,(H2,42,43,48).

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

1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea has a molecular weight of 678.83 g/mol, XLogP of 4.58, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea is sourced from PubChem (CID 3700726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).