2-[4-(4-butylbenzoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one

C31H40N6O3 — CID 136811682

About 2-[4-(4-butylbenzoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one

2-[4-(4-butylbenzoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one (PubChem CID 136811682) has the molecular formula C31H40N6O3 and a molecular weight of 544.70 g/mol. Its IUPAC name is 2-[4-(4-butylbenzoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-[4-(4-butylbenzoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
• PubChem CID: 136811682
• Molecular Formula: C31H40N6O3
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.32
• IUPAC Name: 2-[4-(4-butylbenzoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
• SMILES: CCCCc1ccc(C(=O)N2CCN(c3nc(CN4CCN(c5ccc(OC)cc5)CC4)cc(=O)[nH]3)CC2)cc1
• InChI: InChI=1S/C31H40N6O3/c1-3-4-5-24-6-8-25(9-7-24)30(39)36-18-20-37(21-19-36)31-32-26(22-29(38)33-31)23-34-14-16-35(17-15-34)27-10-12-28(40-2)13-11-27/h6-13,22H,3-5,14-21,23H2,1-2H3,(H,32,33,38)
• InChIKey: JSZHSMUSZLXHLF-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 85.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butylbenzoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?

The IUPAC name of 2-[4-(4-butylbenzoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one (CID 136811682) is 2-[4-(4-butylbenzoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one.

What is the SMILES notation for 2-[4-(4-butylbenzoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?

The canonical SMILES for 2-[4-(4-butylbenzoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one is CCCCc1ccc(C(=O)N2CCN(c3nc(CN4CCN(c5ccc(OC)cc5)CC4)cc(=O)[nH]3)CC2)cc1.

What is the InChIKey of 2-[4-(4-butylbenzoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?

The InChIKey is JSZHSMUSZLXHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O3/c1-3-4-5-24-6-8-25(9-7-24)30(39)36-18-20-37(21-19-36)31-32-26(22-29(38)33-31)23-34-14-16-35(17-15-34)27-10-12-28(40-2)13-11-27/h6-13,22H,3-5,14-21,23H2,1-2H3,(H,32,33,38).

What are the key properties of 2-[4-(4-butylbenzoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?

2-[4-(4-butylbenzoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one has a molecular weight of 544.70 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-butylbenzoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136811682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).