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

C28H33N5O4 — CID 4996921

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

N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 4996921) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide
• PubChem CID: 4996921
• Molecular Formula: C28H33N5O4
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(C2OC(CN3CCN(c4ncccn4)CC3)CC(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C28H33N5O4/c1-20(35)31-24-5-2-4-23(16-24)27-36-25(17-26(37-27)22-8-6-21(19-34)7-9-22)18-32-12-14-33(15-13-32)28-29-10-3-11-30-28/h2-11,16,25-27,34H,12-15,17-19H2,1H3,(H,31,35)
• InChIKey: RBOVUXOSVGTFFB-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 100.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide (CID 4996921) is N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide.

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

The canonical SMILES for N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide is CC(=O)Nc1cccc(C2OC(CN3CCN(c4ncccn4)CC3)CC(c3ccc(CO)cc3)O2)c1.

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

The InChIKey is RBOVUXOSVGTFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-20(35)31-24-5-2-4-23(16-24)27-36-25(17-26(37-27)22-8-6-21(19-34)7-9-22)18-32-12-14-33(15-13-32)28-29-10-3-11-30-28/h2-11,16,25-27,34H,12-15,17-19H2,1H3,(H,31,35).

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

N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 503.60 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 4996921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).