4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one

C28H33FN6O3 — CID 135933396

About 4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one

4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one (PubChem CID 135933396) has the molecular formula C28H33FN6O3 and a molecular weight of 520.61 g/mol. Its IUPAC name is 4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one
• PubChem CID: 135933396
• Molecular Formula: C28H33FN6O3
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.26
• IUPAC Name: 4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one
• SMILES: COc1cccc(C(=O)N2CCN(c3nc(CN4CCN(Cc5ccc(F)cc5)CC4)cc(=O)[nH]3)CC2)c1
• InChI: InChI=1S/C28H33FN6O3/c1-38-25-4-2-3-22(17-25)27(37)34-13-15-35(16-14-34)28-30-24(18-26(36)31-28)20-33-11-9-32(10-12-33)19-21-5-7-23(29)8-6-21/h2-8,17-18H,9-16,19-20H2,1H3,(H,30,31,36)
• InChIKey: BTOYBQBEUAXJTB-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 85.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one (CID 135933396) is 4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one.

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

The canonical SMILES for 4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one is COc1cccc(C(=O)N2CCN(c3nc(CN4CCN(Cc5ccc(F)cc5)CC4)cc(=O)[nH]3)CC2)c1.

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

The InChIKey is BTOYBQBEUAXJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O3/c1-38-25-4-2-3-22(17-25)27(37)34-13-15-35(16-14-34)28-30-24(18-26(36)31-28)20-33-11-9-32(10-12-33)19-21-5-7-23(29)8-6-21/h2-8,17-18H,9-16,19-20H2,1H3,(H,30,31,36).

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

4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 520.61 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135933396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).