1-[(2S)-butan-2-yl]-3-tert-butyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea

C26H38N6O3 — CID 93157332

About 1-[(2S)-butan-2-yl]-3-tert-butyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea

1-[(2S)-butan-2-yl]-3-tert-butyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea (PubChem CID 93157332) has the molecular formula C26H38N6O3 and a molecular weight of 482.63 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-tert-butyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea.

Molecular Properties

• Compound Name: 1-[(2S)-butan-2-yl]-3-tert-butyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea
• PubChem CID: 93157332
• Molecular Formula: C26H38N6O3
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.30
• IUPAC Name: 1-[(2S)-butan-2-yl]-3-tert-butyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea
• SMILES: CC[C@H](C)N(CC(=O)N1CCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C26H38N6O3/c1-7-19(2)32(25(34)27-26(3,4)5)18-24(33)31-15-13-30(14-16-31)23-12-11-22(28-29-23)20-9-8-10-21(17-20)35-6/h8-12,17,19H,7,13-16,18H2,1-6H3,(H,27,34)/t19-/m0/s1
• InChIKey: UXDHLRVQILVQJW-IBGZPJMESA-N
• XLogP: 3.41
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-butan-2-yl]-3-tert-butyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea (CID 93157332) is 1-[(2S)-butan-2-yl]-3-tert-butyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea.

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

The canonical SMILES for 1-[(2S)-butan-2-yl]-3-tert-butyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea is CC[C@H](C)N(CC(=O)N1CCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(=O)NC(C)(C)C.

What is the InChIKey of 1-[(2S)-butan-2-yl]-3-tert-butyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea?

The InChIKey is UXDHLRVQILVQJW-IBGZPJMESA-N. The full InChI is InChI=1S/C26H38N6O3/c1-7-19(2)32(25(34)27-26(3,4)5)18-24(33)31-15-13-30(14-16-31)23-12-11-22(28-29-23)20-9-8-10-21(17-20)35-6/h8-12,17,19H,7,13-16,18H2,1-6H3,(H,27,34)/t19-/m0/s1.

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

1-[(2S)-butan-2-yl]-3-tert-butyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea has a molecular weight of 482.63 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-butan-2-yl]-3-tert-butyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea is sourced from PubChem (CID 93157332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).