4-[[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one

C30H37ClN6O3 — CID 136742984

About 4-[[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one

4-[[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one (PubChem CID 136742984) has the molecular formula C30H37ClN6O3 and a molecular weight of 565.12 g/mol. Its IUPAC name is 4-[[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one
• PubChem CID: 136742984
• Molecular Formula: C30H37ClN6O3
• Molecular Weight: 565.12 g/mol
• Exact Mass: 564.26
• IUPAC Name: 4-[[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one
• SMILES: CC[C@@H](C(=O)N1CCN(c2nc(CN3CCN(c4cc(Cl)ccc4OC)CC3)cc(=O)[nH]2)CC1)c1ccccc1
• InChI: InChI=1S/C30H37ClN6O3/c1-3-25(22-7-5-4-6-8-22)29(39)36-15-17-37(18-16-36)30-32-24(20-28(38)33-30)21-34-11-13-35(14-12-34)26-19-23(31)9-10-27(26)40-2/h4-10,19-20,25H,3,11-18,21H2,1-2H3,(H,32,33,38)/t25-/m1/s1
• InChIKey: NVYYLIGEWFXWAJ-RUZDIDTESA-N
• XLogP: 3.60
• TPSA: 85.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.12
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one?

The IUPAC name of 4-[[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one (CID 136742984) is 4-[[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one.

What is the SMILES notation for 4-[[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one?

The canonical SMILES for 4-[[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one is CC[C@@H](C(=O)N1CCN(c2nc(CN3CCN(c4cc(Cl)ccc4OC)CC3)cc(=O)[nH]2)CC1)c1ccccc1.

What is the InChIKey of 4-[[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one?

The InChIKey is NVYYLIGEWFXWAJ-RUZDIDTESA-N. The full InChI is InChI=1S/C30H37ClN6O3/c1-3-25(22-7-5-4-6-8-22)29(39)36-15-17-37(18-16-36)30-32-24(20-28(38)33-30)21-34-11-13-35(14-12-34)26-19-23(31)9-10-27(26)40-2/h4-10,19-20,25H,3,11-18,21H2,1-2H3,(H,32,33,38)/t25-/m1/s1.

What are the key properties of 4-[[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one?

4-[[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 565.12 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136742984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).