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

C27H31FN6O3 — CID 135933178

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

4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one (PubChem CID 135933178) has the molecular formula C27H31FN6O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one
• PubChem CID: 135933178
• Molecular Formula: C27H31FN6O3
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.24
• IUPAC Name: 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one
• SMILES: COc1ccc(C(=O)N2CCN(c3nc(CN4CCN(c5ccccc5F)CC4)cc(=O)[nH]3)CC2)cc1
• InChI: InChI=1S/C27H31FN6O3/c1-37-22-8-6-20(7-9-22)26(36)33-14-16-34(17-15-33)27-29-21(18-25(35)30-27)19-31-10-12-32(13-11-31)24-5-3-2-4-23(24)28/h2-9,18H,10-17,19H2,1H3,(H,29,30,35)
• InChIKey: AXKXMBKTPWLUMA-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 85.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
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-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one?

The IUPAC name of 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one (CID 135933178) is 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one.

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

The canonical SMILES for 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one is COc1ccc(C(=O)N2CCN(c3nc(CN4CCN(c5ccccc5F)CC4)cc(=O)[nH]3)CC2)cc1.

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

The InChIKey is AXKXMBKTPWLUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O3/c1-37-22-8-6-20(7-9-22)26(36)33-14-16-34(17-15-33)27-29-21(18-25(35)30-27)19-31-10-12-32(13-11-31)24-5-3-2-4-23(24)28/h2-9,18H,10-17,19H2,1H3,(H,29,30,35).

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

4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 506.58 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135933178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).