4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-[4-(4-ethylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one

C30H38N6O2 — CID 135933372

About 4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-[4-(4-ethylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one

4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-[4-(4-ethylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one (PubChem CID 135933372) has the molecular formula C30H38N6O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-[4-(4-ethylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-[4-(4-ethylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one
• PubChem CID: 135933372
• Molecular Formula: C30H38N6O2
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.31
• IUPAC Name: 4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-[4-(4-ethylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one
• SMILES: CCc1ccc(C(=O)N2CCN(c3nc(CN4CCN(c5ccc(C)c(C)c5)CC4)cc(=O)[nH]3)CC2)cc1
• InChI: InChI=1S/C30H38N6O2/c1-4-24-6-8-25(9-7-24)29(38)35-15-17-36(18-16-35)30-31-26(20-28(37)32-30)21-33-11-13-34(14-12-33)27-10-5-22(2)23(3)19-27/h5-10,19-20H,4,11-18,21H2,1-3H3,(H,31,32,37)
• InChIKey: RHHMMHGOYZLRME-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 75.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-[4-(4-ethylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one?

The IUPAC name of 4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-[4-(4-ethylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one (CID 135933372) is 4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-[4-(4-ethylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one.

What is the SMILES notation for 4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-[4-(4-ethylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one?

The canonical SMILES for 4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-[4-(4-ethylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one is CCc1ccc(C(=O)N2CCN(c3nc(CN4CCN(c5ccc(C)c(C)c5)CC4)cc(=O)[nH]3)CC2)cc1.

What is the InChIKey of 4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-[4-(4-ethylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one?

The InChIKey is RHHMMHGOYZLRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O2/c1-4-24-6-8-25(9-7-24)29(38)35-15-17-36(18-16-35)30-31-26(20-28(37)32-30)21-33-11-13-34(14-12-33)27-10-5-22(2)23(3)19-27/h5-10,19-20H,4,11-18,21H2,1-3H3,(H,31,32,37).

What are the key properties of 4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-[4-(4-ethylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one?

4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-[4-(4-ethylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 514.67 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-[4-(4-ethylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135933372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).