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

C40H42N6O5 — CID 4531838

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

1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea (PubChem CID 4531838) has the molecular formula C40H42N6O5 and a molecular weight of 686.81 g/mol. Its IUPAC name is 1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
• PubChem CID: 4531838
• Molecular Formula: C40H42N6O5
• Molecular Weight: 686.81 g/mol
• Exact Mass: 686.32
• IUPAC Name: 1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
• SMILES: O=C(NCc1ccc(C2OC(CN3CCN(c4ncccn4)CC3)CC(c3ccc(CO)cc3)O2)cc1)Nc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C40H42N6O5/c47-28-30-9-11-31(12-10-30)37-25-36(27-45-21-23-46(24-22-45)39-41-19-4-20-42-39)50-38(51-37)32-13-7-29(8-14-32)26-43-40(48)44-33-15-17-35(18-16-33)49-34-5-2-1-3-6-34/h1-20,36-38,47H,21-28H2,(H2,43,44,48)
• InChIKey: AXBQUVUHWPIHTG-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 121.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.81
LogP ≤ 5	6.45
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]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea?

The IUPAC name of 1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea (CID 4531838) is 1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea.

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

The canonical SMILES for 1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea is O=C(NCc1ccc(C2OC(CN3CCN(c4ncccn4)CC3)CC(c3ccc(CO)cc3)O2)cc1)Nc1ccc(Oc2ccccc2)cc1.

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

The InChIKey is AXBQUVUHWPIHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N6O5/c47-28-30-9-11-31(12-10-30)37-25-36(27-45-21-23-46(24-22-45)39-41-19-4-20-42-39)50-38(51-37)32-13-7-29(8-14-32)26-43-40(48)44-33-15-17-35(18-16-33)49-34-5-2-1-3-6-34/h1-20,36-38,47H,21-28H2,(H2,43,44,48).

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

1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea has a molecular weight of 686.81 g/mol, XLogP of 6.45, 11 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]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 4531838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).