[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone

C27H23Cl2N7O2 — CID 46092874

About [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone

[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 46092874) has the molecular formula C27H23Cl2N7O2 and a molecular weight of 548.43 g/mol. Its IUPAC name is [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
• PubChem CID: 46092874
• Molecular Formula: C27H23Cl2N7O2
• Molecular Weight: 548.43 g/mol
• Exact Mass: 547.13
• IUPAC Name: [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
• SMILES: Cc1cccc(-c2ccnc3nc(N4CCN(C(=O)c5c(-c6c(Cl)cccc6Cl)noc5C)CC4)nn23)c1
• InChI: InChI=1S/C27H23Cl2N7O2/c1-16-5-3-6-18(15-16)21-9-10-30-26-31-27(32-36(21)26)35-13-11-34(12-14-35)25(37)22-17(2)38-33-24(22)23-19(28)7-4-8-20(23)29/h3-10,15H,11-14H2,1-2H3
• InChIKey: PIAVCHKUZCUEGZ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 92.66 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.43
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone?

The IUPAC name of [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone (CID 46092874) is [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone.

What is the SMILES notation for [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone?

The canonical SMILES for [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone is Cc1cccc(-c2ccnc3nc(N4CCN(C(=O)c5c(-c6c(Cl)cccc6Cl)noc5C)CC4)nn23)c1.

What is the InChIKey of [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone?

The InChIKey is PIAVCHKUZCUEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N7O2/c1-16-5-3-6-18(15-16)21-9-10-30-26-31-27(32-36(21)26)35-13-11-34(12-14-35)25(37)22-17(2)38-33-24(22)23-19(28)7-4-8-20(23)29/h3-10,15H,11-14H2,1-2H3.

What are the key properties of [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone?

[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 548.43 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 46092874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).