6-(5-bromoquinolin-8-yl)oxy-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidin-4-amine

C20H10BrClF3N5O3 — CID 22537591

About 6-(5-bromoquinolin-8-yl)oxy-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidin-4-amine

6-(5-bromoquinolin-8-yl)oxy-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidin-4-amine (PubChem CID 22537591) has the molecular formula C20H10BrClF3N5O3 and a molecular weight of 540.68 g/mol. Its IUPAC name is 6-(5-bromoquinolin-8-yl)oxy-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(5-bromoquinolin-8-yl)oxy-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidin-4-amine
• PubChem CID: 22537591
• Molecular Formula: C20H10BrClF3N5O3
• Molecular Weight: 540.68 g/mol
• Exact Mass: 538.96
• IUPAC Name: 6-(5-bromoquinolin-8-yl)oxy-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidin-4-amine
• SMILES: O=[N+]([O-])c1c(Nc2ccc(Cl)c(C(F)(F)F)c2)ncnc1Oc1ccc(Br)c2cccnc12
• InChI: InChI=1S/C20H10BrClF3N5O3/c21-13-4-6-15(16-11(13)2-1-7-26-16)33-19-17(30(31)32)18(27-9-28-19)29-10-3-5-14(22)12(8-10)20(23,24)25/h1-9H,(H,27,28,29)
• InChIKey: LEFGKDBXUYTMHY-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 103.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.68
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 6-(5-bromoquinolin-8-yl)oxy-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidin-4-amine?

The IUPAC name of 6-(5-bromoquinolin-8-yl)oxy-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidin-4-amine (CID 22537591) is 6-(5-bromoquinolin-8-yl)oxy-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidin-4-amine.

What is the SMILES notation for 6-(5-bromoquinolin-8-yl)oxy-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidin-4-amine?

The canonical SMILES for 6-(5-bromoquinolin-8-yl)oxy-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(Nc2ccc(Cl)c(C(F)(F)F)c2)ncnc1Oc1ccc(Br)c2cccnc12.

What is the InChIKey of 6-(5-bromoquinolin-8-yl)oxy-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidin-4-amine?

The InChIKey is LEFGKDBXUYTMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10BrClF3N5O3/c21-13-4-6-15(16-11(13)2-1-7-26-16)33-19-17(30(31)32)18(27-9-28-19)29-10-3-5-14(22)12(8-10)20(23,24)25/h1-9H,(H,27,28,29).

What are the key properties of 6-(5-bromoquinolin-8-yl)oxy-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidin-4-amine?

6-(5-bromoquinolin-8-yl)oxy-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidin-4-amine has a molecular weight of 540.68 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-bromoquinolin-8-yl)oxy-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22537591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).