N-[4-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide

C21H15BrN6O4 — CID 22537597

About N-[4-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide

N-[4-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 22537597) has the molecular formula C21H15BrN6O4 and a molecular weight of 495.29 g/mol. Its IUPAC name is N-[4-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
• PubChem CID: 22537597
• Molecular Formula: C21H15BrN6O4
• Molecular Weight: 495.29 g/mol
• Exact Mass: 494.03
• IUPAC Name: N-[4-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(Nc2ncnc(Oc3ccc(Br)c4cccnc34)c2[N+](=O)[O-])cc1
• InChI: InChI=1S/C21H15BrN6O4/c1-12(29)26-13-4-6-14(7-5-13)27-20-19(28(30)31)21(25-11-24-20)32-17-9-8-16(22)15-3-2-10-23-18(15)17/h2-11H,1H3,(H,26,29)(H,24,25,27)
• InChIKey: OXZDYVGPCLSATP-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 132.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.29
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?

The IUPAC name of N-[4-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide (CID 22537597) is N-[4-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide.

What is the SMILES notation for N-[4-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?

The canonical SMILES for N-[4-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2ncnc(Oc3ccc(Br)c4cccnc34)c2[N+](=O)[O-])cc1.

What is the InChIKey of N-[4-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?

The InChIKey is OXZDYVGPCLSATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN6O4/c1-12(29)26-13-4-6-14(7-5-13)27-20-19(28(30)31)21(25-11-24-20)32-17-9-8-16(22)15-3-2-10-23-18(15)17/h2-11H,1H3,(H,26,29)(H,24,25,27).

What are the key properties of N-[4-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?

N-[4-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 495.29 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 22537597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).