4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-8-ylpyrimidine-4,6-diamine

C19H12Cl2N6O2 — CID 23483536

About 4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-8-ylpyrimidine-4,6-diamine

4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-8-ylpyrimidine-4,6-diamine (PubChem CID 23483536) has the molecular formula C19H12Cl2N6O2 and a molecular weight of 427.25 g/mol. Its IUPAC name is 4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-8-ylpyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-8-ylpyrimidine-4,6-diamine
• PubChem CID: 23483536
• Molecular Formula: C19H12Cl2N6O2
• Molecular Weight: 427.25 g/mol
• Exact Mass: 426.04
• IUPAC Name: 4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-8-ylpyrimidine-4,6-diamine
• SMILES: O=[N+]([O-])c1c(Nc2cc(Cl)cc(Cl)c2)ncnc1Nc1cccc2cccnc12
• InChI: InChI=1S/C19H12Cl2N6O2/c20-12-7-13(21)9-14(8-12)25-18-17(27(28)29)19(24-10-23-18)26-15-5-1-3-11-4-2-6-22-16(11)15/h1-10H,(H2,23,24,25,26)
• InChIKey: YLJGBPSOEAWZFB-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 105.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.25
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
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 4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-8-ylpyrimidine-4,6-diamine?

The IUPAC name of 4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-8-ylpyrimidine-4,6-diamine (CID 23483536) is 4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-8-ylpyrimidine-4,6-diamine.

What is the SMILES notation for 4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-8-ylpyrimidine-4,6-diamine?

The canonical SMILES for 4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-8-ylpyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2cc(Cl)cc(Cl)c2)ncnc1Nc1cccc2cccnc12.

What is the InChIKey of 4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-8-ylpyrimidine-4,6-diamine?

The InChIKey is YLJGBPSOEAWZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N6O2/c20-12-7-13(21)9-14(8-12)25-18-17(27(28)29)19(24-10-23-18)26-15-5-1-3-11-4-2-6-22-16(11)15/h1-10H,(H2,23,24,25,26).

What are the key properties of 4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-8-ylpyrimidine-4,6-diamine?

4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-8-ylpyrimidine-4,6-diamine has a molecular weight of 427.25 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-8-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 23483536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).