(2S)-1-[4-[5-benzyl-6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one

C33H36N4O — CID 93122418

About (2S)-1-[4-[5-benzyl-6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one

(2S)-1-[4-[5-benzyl-6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one (PubChem CID 93122418) has the molecular formula C33H36N4O and a molecular weight of 504.68 g/mol. Its IUPAC name is (2S)-1-[4-[5-benzyl-6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

• Compound Name: (2S)-1-[4-[5-benzyl-6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
• PubChem CID: 93122418
• Molecular Formula: C33H36N4O
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.29
• IUPAC Name: (2S)-1-[4-[5-benzyl-6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
• SMILES: CC[C@H](C(=O)N1CCN(c2nc(-c3cccc(C)c3)nc(C)c2Cc2ccccc2)CC1)c1ccccc1
• InChI: InChI=1S/C33H36N4O/c1-4-29(27-15-9-6-10-16-27)33(38)37-20-18-36(19-21-37)32-30(23-26-13-7-5-8-14-26)25(3)34-31(35-32)28-17-11-12-24(2)22-28/h5-17,22,29H,4,18-21,23H2,1-3H3/t29-/m0/s1
• InChIKey: OVUHTYRDEZLHNA-LJAQVGFWSA-N
• XLogP: 6.19
• TPSA: 49.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[5-benzyl-6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one?

The IUPAC name of (2S)-1-[4-[5-benzyl-6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one (CID 93122418) is (2S)-1-[4-[5-benzyl-6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one.

What is the SMILES notation for (2S)-1-[4-[5-benzyl-6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one?

The canonical SMILES for (2S)-1-[4-[5-benzyl-6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one is CC[C@H](C(=O)N1CCN(c2nc(-c3cccc(C)c3)nc(C)c2Cc2ccccc2)CC1)c1ccccc1.

What is the InChIKey of (2S)-1-[4-[5-benzyl-6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one?

The InChIKey is OVUHTYRDEZLHNA-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H36N4O/c1-4-29(27-15-9-6-10-16-27)33(38)37-20-18-36(19-21-37)32-30(23-26-13-7-5-8-14-26)25(3)34-31(35-32)28-17-11-12-24(2)22-28/h5-17,22,29H,4,18-21,23H2,1-3H3/t29-/m0/s1.

What are the key properties of (2S)-1-[4-[5-benzyl-6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one?

(2S)-1-[4-[5-benzyl-6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one has a molecular weight of 504.68 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[5-benzyl-6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 93122418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).