3-(3-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one

C21H23ClN6O — CID 122338790

About 3-(3-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one

3-(3-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 122338790) has the molecular formula C21H23ClN6O and a molecular weight of 410.91 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
• PubChem CID: 122338790
• Molecular Formula: C21H23ClN6O
• Molecular Weight: 410.91 g/mol
• Exact Mass: 410.16
• IUPAC Name: 3-(3-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
• SMILES: Cc1nccn1-c1cc(N2CCN(C(=O)CCc3cccc(Cl)c3)CC2)ncn1
• InChI: InChI=1S/C21H23ClN6O/c1-16-23-7-8-28(16)20-14-19(24-15-25-20)26-9-11-27(12-10-26)21(29)6-5-17-3-2-4-18(22)13-17/h2-4,7-8,13-15H,5-6,9-12H2,1H3
• InChIKey: GTOWPTXHMZPUSR-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.91
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?

The IUPAC name of 3-(3-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 122338790) is 3-(3-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3-(3-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-(3-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one is Cc1nccn1-c1cc(N2CCN(C(=O)CCc3cccc(Cl)c3)CC2)ncn1.

What is the InChIKey of 3-(3-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?

The InChIKey is GTOWPTXHMZPUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O/c1-16-23-7-8-28(16)20-14-19(24-15-25-20)26-9-11-27(12-10-26)21(29)6-5-17-3-2-4-18(22)13-17/h2-4,7-8,13-15H,5-6,9-12H2,1H3.

What are the key properties of 3-(3-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?

3-(3-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 410.91 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 122338790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).