1-[2-[(6-amino-1,3-benzoxazol-2-yl)methyl]phenyl]-3-(6-phenylpyridazin-3-yl)urea

C25H20N6O2 — CID 6417653

About 1-[2-[(6-amino-1,3-benzoxazol-2-yl)methyl]phenyl]-3-(6-phenylpyridazin-3-yl)urea

1-[2-[(6-amino-1,3-benzoxazol-2-yl)methyl]phenyl]-3-(6-phenylpyridazin-3-yl)urea (PubChem CID 6417653) has the molecular formula C25H20N6O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is 1-[2-[(6-amino-1,3-benzoxazol-2-yl)methyl]phenyl]-3-(6-phenylpyridazin-3-yl)urea.

Molecular Properties

• Compound Name: 1-[2-[(6-amino-1,3-benzoxazol-2-yl)methyl]phenyl]-3-(6-phenylpyridazin-3-yl)urea
• PubChem CID: 6417653
• Molecular Formula: C25H20N6O2
• Molecular Weight: 436.48 g/mol
• Exact Mass: 436.16
• IUPAC Name: 1-[2-[(6-amino-1,3-benzoxazol-2-yl)methyl]phenyl]-3-(6-phenylpyridazin-3-yl)urea
• SMILES: Nc1ccc2nc(Cc3ccccc3NC(=O)Nc3ccc(-c4ccccc4)nn3)oc2c1
• InChI: InChI=1S/C25H20N6O2/c26-18-10-11-21-22(15-18)33-24(27-21)14-17-8-4-5-9-19(17)28-25(32)29-23-13-12-20(30-31-23)16-6-2-1-3-7-16/h1-13,15H,14,26H2,(H2,28,29,31,32)
• InChIKey: JTFHOAYJEKSSPM-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 118.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.48
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-amino-1,3-benzoxazol-2-yl)methyl]phenyl]-3-(6-phenylpyridazin-3-yl)urea?

The IUPAC name of 1-[2-[(6-amino-1,3-benzoxazol-2-yl)methyl]phenyl]-3-(6-phenylpyridazin-3-yl)urea (CID 6417653) is 1-[2-[(6-amino-1,3-benzoxazol-2-yl)methyl]phenyl]-3-(6-phenylpyridazin-3-yl)urea.

What is the SMILES notation for 1-[2-[(6-amino-1,3-benzoxazol-2-yl)methyl]phenyl]-3-(6-phenylpyridazin-3-yl)urea?

The canonical SMILES for 1-[2-[(6-amino-1,3-benzoxazol-2-yl)methyl]phenyl]-3-(6-phenylpyridazin-3-yl)urea is Nc1ccc2nc(Cc3ccccc3NC(=O)Nc3ccc(-c4ccccc4)nn3)oc2c1.

What is the InChIKey of 1-[2-[(6-amino-1,3-benzoxazol-2-yl)methyl]phenyl]-3-(6-phenylpyridazin-3-yl)urea?

The InChIKey is JTFHOAYJEKSSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O2/c26-18-10-11-21-22(15-18)33-24(27-21)14-17-8-4-5-9-19(17)28-25(32)29-23-13-12-20(30-31-23)16-6-2-1-3-7-16/h1-13,15H,14,26H2,(H2,28,29,31,32).

What are the key properties of 1-[2-[(6-amino-1,3-benzoxazol-2-yl)methyl]phenyl]-3-(6-phenylpyridazin-3-yl)urea?

1-[2-[(6-amino-1,3-benzoxazol-2-yl)methyl]phenyl]-3-(6-phenylpyridazin-3-yl)urea has a molecular weight of 436.48 g/mol, XLogP of 5.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(6-amino-1,3-benzoxazol-2-yl)methyl]phenyl]-3-(6-phenylpyridazin-3-yl)urea is sourced from PubChem (CID 6417653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).