3-tert-butyl-1-cyclopropyl-1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea

C26H36N6O4 — CID 42833407

About 3-tert-butyl-1-cyclopropyl-1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea

3-tert-butyl-1-cyclopropyl-1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea (PubChem CID 42833407) has the molecular formula C26H36N6O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is 3-tert-butyl-1-cyclopropyl-1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea.

Molecular Properties

• Compound Name: 3-tert-butyl-1-cyclopropyl-1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea
• PubChem CID: 42833407
• Molecular Formula: C26H36N6O4
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.28
• IUPAC Name: 3-tert-butyl-1-cyclopropyl-1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea
• SMILES: COc1ccc(-c2ccc(N3CCN(C(=O)CN(C(=O)NC(C)(C)C)C4CC4)CC3)nn2)cc1OC
• InChI: InChI=1S/C26H36N6O4/c1-26(2,3)27-25(34)32(19-7-8-19)17-24(33)31-14-12-30(13-15-31)23-11-9-20(28-29-23)18-6-10-21(35-4)22(16-18)36-5/h6,9-11,16,19H,7-8,12-15,17H2,1-5H3,(H,27,34)
• InChIKey: MTVOSKVVWGKNDH-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-cyclopropyl-1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea?

The IUPAC name of 3-tert-butyl-1-cyclopropyl-1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea (CID 42833407) is 3-tert-butyl-1-cyclopropyl-1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea.

What is the SMILES notation for 3-tert-butyl-1-cyclopropyl-1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea?

The canonical SMILES for 3-tert-butyl-1-cyclopropyl-1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea is COc1ccc(-c2ccc(N3CCN(C(=O)CN(C(=O)NC(C)(C)C)C4CC4)CC3)nn2)cc1OC.

What is the InChIKey of 3-tert-butyl-1-cyclopropyl-1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea?

The InChIKey is MTVOSKVVWGKNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O4/c1-26(2,3)27-25(34)32(19-7-8-19)17-24(33)31-14-12-30(13-15-31)23-11-9-20(28-29-23)18-6-10-21(35-4)22(16-18)36-5/h6,9-11,16,19H,7-8,12-15,17H2,1-5H3,(H,27,34).

What are the key properties of 3-tert-butyl-1-cyclopropyl-1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea?

3-tert-butyl-1-cyclopropyl-1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea has a molecular weight of 496.61 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-cyclopropyl-1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea is sourced from PubChem (CID 42833407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).