[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl]methyl 3-amino-3-(4-bromophenyl)propanoate

C27H24BrN5O3 — CID 6417637

About [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl]methyl 3-amino-3-(4-bromophenyl)propanoate

[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl]methyl 3-amino-3-(4-bromophenyl)propanoate (PubChem CID 6417637) has the molecular formula C27H24BrN5O3 and a molecular weight of 546.43 g/mol. Its IUPAC name is [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl]methyl 3-amino-3-(4-bromophenyl)propanoate.

Molecular Properties

• Compound Name: [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl]methyl 3-amino-3-(4-bromophenyl)propanoate
• PubChem CID: 6417637
• Molecular Formula: C27H24BrN5O3
• Molecular Weight: 546.43 g/mol
• Exact Mass: 545.11
• IUPAC Name: [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl]methyl 3-amino-3-(4-bromophenyl)propanoate
• SMILES: NC(CC(=O)OCc1ccccc1NC(=O)Nc1ccc(-c2ccccc2)nn1)c1ccc(Br)cc1
• InChI: InChI=1S/C27H24BrN5O3/c28-21-12-10-18(11-13-21)22(29)16-26(34)36-17-20-8-4-5-9-23(20)30-27(35)31-25-15-14-24(32-33-25)19-6-2-1-3-7-19/h1-15,22H,16-17,29H2,(H2,30,31,33,35)
• InChIKey: QFNKKHFTWMENRS-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 119.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.43
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl]methyl 3-amino-3-(4-bromophenyl)propanoate?

The IUPAC name of [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl]methyl 3-amino-3-(4-bromophenyl)propanoate (CID 6417637) is [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl]methyl 3-amino-3-(4-bromophenyl)propanoate.

What is the SMILES notation for [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl]methyl 3-amino-3-(4-bromophenyl)propanoate?

The canonical SMILES for [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl]methyl 3-amino-3-(4-bromophenyl)propanoate is NC(CC(=O)OCc1ccccc1NC(=O)Nc1ccc(-c2ccccc2)nn1)c1ccc(Br)cc1.

What is the InChIKey of [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl]methyl 3-amino-3-(4-bromophenyl)propanoate?

The InChIKey is QFNKKHFTWMENRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrN5O3/c28-21-12-10-18(11-13-21)22(29)16-26(34)36-17-20-8-4-5-9-23(20)30-27(35)31-25-15-14-24(32-33-25)19-6-2-1-3-7-19/h1-15,22H,16-17,29H2,(H2,30,31,33,35).

What are the key properties of [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl]methyl 3-amino-3-(4-bromophenyl)propanoate?

[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl]methyl 3-amino-3-(4-bromophenyl)propanoate has a molecular weight of 546.43 g/mol, XLogP of 5.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl]methyl 3-amino-3-(4-bromophenyl)propanoate is sourced from PubChem (CID 6417637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).