1-butan-2-yl-1-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-ethylurea

C23H31ClN6O2 — CID 46002129

About 1-butan-2-yl-1-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-ethylurea

1-butan-2-yl-1-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-ethylurea (PubChem CID 46002129) has the molecular formula C23H31ClN6O2 and a molecular weight of 458.99 g/mol. Its IUPAC name is 1-butan-2-yl-1-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-butan-2-yl-1-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-ethylurea
• PubChem CID: 46002129
• Molecular Formula: C23H31ClN6O2
• Molecular Weight: 458.99 g/mol
• Exact Mass: 458.22
• IUPAC Name: 1-butan-2-yl-1-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-ethylurea
• SMILES: CCNC(=O)N(CC(=O)N1CCN(c2ccc(-c3ccccc3Cl)nn2)CC1)C(C)CC
• InChI: InChI=1S/C23H31ClN6O2/c1-4-17(3)30(23(32)25-5-2)16-22(31)29-14-12-28(13-15-29)21-11-10-20(26-27-21)18-8-6-7-9-19(18)24/h6-11,17H,4-5,12-16H2,1-3H3,(H,25,32)
• InChIKey: YEHXLZTVNVUUQF-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.99
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-1-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-ethylurea?

The IUPAC name of 1-butan-2-yl-1-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-ethylurea (CID 46002129) is 1-butan-2-yl-1-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-ethylurea.

What is the SMILES notation for 1-butan-2-yl-1-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-ethylurea?

The canonical SMILES for 1-butan-2-yl-1-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-ethylurea is CCNC(=O)N(CC(=O)N1CCN(c2ccc(-c3ccccc3Cl)nn2)CC1)C(C)CC.

What is the InChIKey of 1-butan-2-yl-1-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-ethylurea?

The InChIKey is YEHXLZTVNVUUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN6O2/c1-4-17(3)30(23(32)25-5-2)16-22(31)29-14-12-28(13-15-29)21-11-10-20(26-27-21)18-8-6-7-9-19(18)24/h6-11,17H,4-5,12-16H2,1-3H3,(H,25,32).

What are the key properties of 1-butan-2-yl-1-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-ethylurea?

1-butan-2-yl-1-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-ethylurea has a molecular weight of 458.99 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-1-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-ethylurea is sourced from PubChem (CID 46002129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).