1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one

C22H28N6O2 — CID 20863627

About 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one

1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one (PubChem CID 20863627) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one
• PubChem CID: 20863627
• Molecular Formula: C22H28N6O2
• Molecular Weight: 408.51 g/mol
• Exact Mass: 408.23
• IUPAC Name: 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one
• SMILES: COc1ccc(N2CCN(C(=O)CCc3c(C)nc4nc(C)nn4c3C)CC2)cc1
• InChI: InChI=1S/C22H28N6O2/c1-15-20(16(2)28-22(23-15)24-17(3)25-28)9-10-21(29)27-13-11-26(12-14-27)18-5-7-19(30-4)8-6-18/h5-8H,9-14H2,1-4H3
• InChIKey: NSIMAGOEYJXYPL-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 75.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.51
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one?

The IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one (CID 20863627) is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one.

What is the SMILES notation for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one?

The canonical SMILES for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one is COc1ccc(N2CCN(C(=O)CCc3c(C)nc4nc(C)nn4c3C)CC2)cc1.

What is the InChIKey of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one?

The InChIKey is NSIMAGOEYJXYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-15-20(16(2)28-22(23-15)24-17(3)25-28)9-10-21(29)27-13-11-26(12-14-27)18-5-7-19(30-4)8-6-18/h5-8H,9-14H2,1-4H3.

What are the key properties of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one?

1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one has a molecular weight of 408.51 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one is sourced from PubChem (CID 20863627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).