1-[(2R)-butan-2-yl]-3-tert-butyl-1-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea

C26H37ClN6O2 — CID 93157906

About 1-[(2R)-butan-2-yl]-3-tert-butyl-1-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea

1-[(2R)-butan-2-yl]-3-tert-butyl-1-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea (PubChem CID 93157906) has the molecular formula C26H37ClN6O2 and a molecular weight of 501.08 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-3-tert-butyl-1-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea.

Molecular Properties

• Compound Name: 1-[(2R)-butan-2-yl]-3-tert-butyl-1-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea
• PubChem CID: 93157906
• Molecular Formula: C26H37ClN6O2
• Molecular Weight: 501.08 g/mol
• Exact Mass: 500.27
• IUPAC Name: 1-[(2R)-butan-2-yl]-3-tert-butyl-1-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea
• SMILES: CC[C@@H](C)N(CC(=O)N1CCCN(c2ccc(-c3ccccc3Cl)nn2)CC1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C26H37ClN6O2/c1-6-19(2)33(25(35)28-26(3,4)5)18-24(34)32-15-9-14-31(16-17-32)23-13-12-22(29-30-23)20-10-7-8-11-21(20)27/h7-8,10-13,19H,6,9,14-18H2,1-5H3,(H,28,35)/t19-/m1/s1
• InChIKey: XFZRPGONGOTAEY-LJQANCHMSA-N
• XLogP: 4.44
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.08
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-3-tert-butyl-1-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea?

The IUPAC name of 1-[(2R)-butan-2-yl]-3-tert-butyl-1-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea (CID 93157906) is 1-[(2R)-butan-2-yl]-3-tert-butyl-1-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea.

What is the SMILES notation for 1-[(2R)-butan-2-yl]-3-tert-butyl-1-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea?

The canonical SMILES for 1-[(2R)-butan-2-yl]-3-tert-butyl-1-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea is CC[C@@H](C)N(CC(=O)N1CCCN(c2ccc(-c3ccccc3Cl)nn2)CC1)C(=O)NC(C)(C)C.

What is the InChIKey of 1-[(2R)-butan-2-yl]-3-tert-butyl-1-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea?

The InChIKey is XFZRPGONGOTAEY-LJQANCHMSA-N. The full InChI is InChI=1S/C26H37ClN6O2/c1-6-19(2)33(25(35)28-26(3,4)5)18-24(34)32-15-9-14-31(16-17-32)23-13-12-22(29-30-23)20-10-7-8-11-21(20)27/h7-8,10-13,19H,6,9,14-18H2,1-5H3,(H,28,35)/t19-/m1/s1.

What are the key properties of 1-[(2R)-butan-2-yl]-3-tert-butyl-1-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea?

1-[(2R)-butan-2-yl]-3-tert-butyl-1-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea has a molecular weight of 501.08 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-butan-2-yl]-3-tert-butyl-1-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea is sourced from PubChem (CID 93157906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).