1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one

C23H28N6O2 — CID 122345433

About 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one

1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one (PubChem CID 122345433) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
• PubChem CID: 122345433
• Molecular Formula: C23H28N6O2
• Molecular Weight: 420.52 g/mol
• Exact Mass: 420.23
• IUPAC Name: 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
• SMILES: COc1ccc(CCC(=O)N2CCN(c3cc(-n4cnc(C)c4C)ncn3)CC2)cc1
• InChI: InChI=1S/C23H28N6O2/c1-17-18(2)29(16-26-17)22-14-21(24-15-25-22)27-10-12-28(13-11-27)23(30)9-6-19-4-7-20(31-3)8-5-19/h4-5,7-8,14-16H,6,9-13H2,1-3H3
• InChIKey: CTGSDYHKONNJDB-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.52
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one?

The IUPAC name of 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one (CID 122345433) is 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one.

What is the SMILES notation for 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one?

The canonical SMILES for 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCN(c3cc(-n4cnc(C)c4C)ncn3)CC2)cc1.

What is the InChIKey of 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one?

The InChIKey is CTGSDYHKONNJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-17-18(2)29(16-26-17)22-14-21(24-15-25-22)27-10-12-28(13-11-27)23(30)9-6-19-4-7-20(31-3)8-5-19/h4-5,7-8,14-16H,6,9-13H2,1-3H3.

What are the key properties of 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one?

1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 420.52 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 122345433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).