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

C29H35FN6O2 — CID 136836734

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

4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one (PubChem CID 136836734) has the molecular formula C29H35FN6O2 and a molecular weight of 518.64 g/mol. Its IUPAC name is 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one
• PubChem CID: 136836734
• Molecular Formula: C29H35FN6O2
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.28
• IUPAC Name: 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one
• SMILES: CC[C@H](C(=O)N1CCN(c2nc(CN3CCN(c4ccccc4F)CC3)cc(=O)[nH]2)CC1)c1ccccc1
• InChI: InChI=1S/C29H35FN6O2/c1-2-24(22-8-4-3-5-9-22)28(38)35-16-18-36(19-17-35)29-31-23(20-27(37)32-29)21-33-12-14-34(15-13-33)26-11-7-6-10-25(26)30/h3-11,20,24H,2,12-19,21H2,1H3,(H,31,32,37)/t24-/m0/s1
• InChIKey: CGLRUPMKMDUJCE-DEOSSOPVSA-N
• XLogP: 3.07
• TPSA: 75.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one (CID 136836734) is 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one.

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

The canonical SMILES for 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one is CC[C@H](C(=O)N1CCN(c2nc(CN3CCN(c4ccccc4F)CC3)cc(=O)[nH]2)CC1)c1ccccc1.

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

The InChIKey is CGLRUPMKMDUJCE-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H35FN6O2/c1-2-24(22-8-4-3-5-9-22)28(38)35-16-18-36(19-17-35)29-31-23(20-27(37)32-29)21-33-12-14-34(15-13-33)26-11-7-6-10-25(26)30/h3-11,20,24H,2,12-19,21H2,1H3,(H,31,32,37)/t24-/m0/s1.

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

4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 518.64 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136836734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).