3-tert-butyl-1-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-1-[(1R)-1-phenylethyl]urea

C30H38N6O2 — CID 93156506

About 3-tert-butyl-1-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-1-[(1R)-1-phenylethyl]urea

3-tert-butyl-1-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-1-[(1R)-1-phenylethyl]urea (PubChem CID 93156506) has the molecular formula C30H38N6O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-1-[(1R)-1-phenylethyl]urea.

Molecular Properties

• Compound Name: 3-tert-butyl-1-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-1-[(1R)-1-phenylethyl]urea
• PubChem CID: 93156506
• Molecular Formula: C30H38N6O2
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.31
• IUPAC Name: 3-tert-butyl-1-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-1-[(1R)-1-phenylethyl]urea
• SMILES: Cc1ccc(-c2ccc(N3CCN(C(=O)CN(C(=O)NC(C)(C)C)[C@H](C)c4ccccc4)CC3)nn2)cc1
• InChI: InChI=1S/C30H38N6O2/c1-22-11-13-25(14-12-22)26-15-16-27(33-32-26)34-17-19-35(20-18-34)28(37)21-36(29(38)31-30(3,4)5)23(2)24-9-7-6-8-10-24/h6-16,23H,17-21H2,1-5H3,(H,31,38)/t23-/m1/s1
• InChIKey: OPUAUMAKVGYHJR-HSZRJFAPSA-N
• XLogP: 4.67
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-tert-butyl-1-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-1-[(1R)-1-phenylethyl]urea (CID 93156506) is 3-tert-butyl-1-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-1-[(1R)-1-phenylethyl]urea.

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

The canonical SMILES for 3-tert-butyl-1-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-1-[(1R)-1-phenylethyl]urea is Cc1ccc(-c2ccc(N3CCN(C(=O)CN(C(=O)NC(C)(C)C)[C@H](C)c4ccccc4)CC3)nn2)cc1.

What is the InChIKey of 3-tert-butyl-1-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-1-[(1R)-1-phenylethyl]urea?

The InChIKey is OPUAUMAKVGYHJR-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H38N6O2/c1-22-11-13-25(14-12-22)26-15-16-27(33-32-26)34-17-19-35(20-18-34)28(37)21-36(29(38)31-30(3,4)5)23(2)24-9-7-6-8-10-24/h6-16,23H,17-21H2,1-5H3,(H,31,38)/t23-/m1/s1.

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

3-tert-butyl-1-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-1-[(1R)-1-phenylethyl]urea has a molecular weight of 514.67 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-1-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 93156506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).