(E)-3-(4-methoxyphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-phenylprop-2-en-1-one

C31H30N4O2 — CID 108759839

About (E)-3-(4-methoxyphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-phenylprop-2-en-1-one

(E)-3-(4-methoxyphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-phenylprop-2-en-1-one (PubChem CID 108759839) has the molecular formula C31H30N4O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-phenylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(4-methoxyphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-phenylprop-2-en-1-one
• PubChem CID: 108759839
• Molecular Formula: C31H30N4O2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.24
• IUPAC Name: (E)-3-(4-methoxyphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-phenylprop-2-en-1-one
• SMILES: COc1ccc(/C=C(/C(=O)N2CCN(c3cc(-c4ccccc4)nc(C)n3)CC2)c2ccccc2)cc1
• InChI: InChI=1S/C31H30N4O2/c1-23-32-29(26-11-7-4-8-12-26)22-30(33-23)34-17-19-35(20-18-34)31(36)28(25-9-5-3-6-10-25)21-24-13-15-27(37-2)16-14-24/h3-16,21-22H,17-20H2,1-2H3/b28-21+
• InChIKey: SPMPRXUOMPSADV-SGWCAAJKSA-N
• XLogP: 5.35
• TPSA: 58.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-phenylprop-2-en-1-one?

The IUPAC name of (E)-3-(4-methoxyphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-phenylprop-2-en-1-one (CID 108759839) is (E)-3-(4-methoxyphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-phenylprop-2-en-1-one.

What is the SMILES notation for (E)-3-(4-methoxyphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-phenylprop-2-en-1-one?

The canonical SMILES for (E)-3-(4-methoxyphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-phenylprop-2-en-1-one is COc1ccc(/C=C(/C(=O)N2CCN(c3cc(-c4ccccc4)nc(C)n3)CC2)c2ccccc2)cc1.

What is the InChIKey of (E)-3-(4-methoxyphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-phenylprop-2-en-1-one?

The InChIKey is SPMPRXUOMPSADV-SGWCAAJKSA-N. The full InChI is InChI=1S/C31H30N4O2/c1-23-32-29(26-11-7-4-8-12-26)22-30(33-23)34-17-19-35(20-18-34)31(36)28(25-9-5-3-6-10-25)21-24-13-15-27(37-2)16-14-24/h3-16,21-22H,17-20H2,1-2H3/b28-21+.

What are the key properties of (E)-3-(4-methoxyphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-phenylprop-2-en-1-one?

(E)-3-(4-methoxyphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-phenylprop-2-en-1-one has a molecular weight of 490.61 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-methoxyphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-phenylprop-2-en-1-one is sourced from PubChem (CID 108759839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).