1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloroethanone

C30H26ClN5O3 — CID 42874835

About 1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloroethanone

1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloroethanone (PubChem CID 42874835) has the molecular formula C30H26ClN5O3 and a molecular weight of 540.02 g/mol. Its IUPAC name is 1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloroethanone.

Molecular Properties

• Compound Name: 1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloroethanone
• PubChem CID: 42874835
• Molecular Formula: C30H26ClN5O3
• Molecular Weight: 540.02 g/mol
• Exact Mass: 539.17
• IUPAC Name: 1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloroethanone
• SMILES: O=C(CCl)N1CCN(c2nc(Cc3ccccc3)nc3onc(-c4cccc(Oc5ccccc5)c4)c23)CC1
• InChI: InChI=1S/C30H26ClN5O3/c31-20-26(37)35-14-16-36(17-15-35)29-27-28(22-10-7-13-24(19-22)38-23-11-5-2-6-12-23)34-39-30(27)33-25(32-29)18-21-8-3-1-4-9-21/h1-13,19H,14-18,20H2
• InChIKey: LEMSUFPMQSJVFV-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 84.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.02
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloroethanone?

The IUPAC name of 1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloroethanone (CID 42874835) is 1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloroethanone.

What is the SMILES notation for 1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloroethanone?

The canonical SMILES for 1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloroethanone is O=C(CCl)N1CCN(c2nc(Cc3ccccc3)nc3onc(-c4cccc(Oc5ccccc5)c4)c23)CC1.

What is the InChIKey of 1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloroethanone?

The InChIKey is LEMSUFPMQSJVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN5O3/c31-20-26(37)35-14-16-36(17-15-35)29-27-28(22-10-7-13-24(19-22)38-23-11-5-2-6-12-23)34-39-30(27)33-25(32-29)18-21-8-3-1-4-9-21/h1-13,19H,14-18,20H2.

What are the key properties of 1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloroethanone?

1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloroethanone has a molecular weight of 540.02 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloroethanone is sourced from PubChem (CID 42874835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).