6-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-(hydroxymethyl)-1,3-benzoxazol-5-ol

C20H25N5O3 — CID 167504261

About 6-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-(hydroxymethyl)-1,3-benzoxazol-5-ol

6-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-(hydroxymethyl)-1,3-benzoxazol-5-ol (PubChem CID 167504261) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 6-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-(hydroxymethyl)-1,3-benzoxazol-5-ol.

Molecular Properties

• Compound Name: 6-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-(hydroxymethyl)-1,3-benzoxazol-5-ol
• PubChem CID: 167504261
• Molecular Formula: C20H25N5O3
• Molecular Weight: 383.45 g/mol
• Exact Mass: 383.20
• IUPAC Name: 6-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-(hydroxymethyl)-1,3-benzoxazol-5-ol
• SMILES: CC(C)(C)NC1CCN(c2ccc(-c3cc4oc(CO)nc4cc3O)nn2)C1
• InChI: InChI=1S/C20H25N5O3/c1-20(2,3)22-12-6-7-25(10-12)18-5-4-14(23-24-18)13-8-17-15(9-16(13)27)21-19(11-26)28-17/h4-5,8-9,12,22,26-27H,6-7,10-11H2,1-3H3
• InChIKey: OVBKGDJPPBICNT-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 107.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.45
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-(hydroxymethyl)-1,3-benzoxazol-5-ol?

The IUPAC name of 6-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-(hydroxymethyl)-1,3-benzoxazol-5-ol (CID 167504261) is 6-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-(hydroxymethyl)-1,3-benzoxazol-5-ol.

What is the SMILES notation for 6-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-(hydroxymethyl)-1,3-benzoxazol-5-ol?

The canonical SMILES for 6-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-(hydroxymethyl)-1,3-benzoxazol-5-ol is CC(C)(C)NC1CCN(c2ccc(-c3cc4oc(CO)nc4cc3O)nn2)C1.

What is the InChIKey of 6-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-(hydroxymethyl)-1,3-benzoxazol-5-ol?

The InChIKey is OVBKGDJPPBICNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-20(2,3)22-12-6-7-25(10-12)18-5-4-14(23-24-18)13-8-17-15(9-16(13)27)21-19(11-26)28-17/h4-5,8-9,12,22,26-27H,6-7,10-11H2,1-3H3.

What are the key properties of 6-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-(hydroxymethyl)-1,3-benzoxazol-5-ol?

6-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-(hydroxymethyl)-1,3-benzoxazol-5-ol has a molecular weight of 383.45 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-(hydroxymethyl)-1,3-benzoxazol-5-ol is sourced from PubChem (CID 167504261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).