4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine

C19H17BrFN5O2 — CID 23486605

About 4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine

4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine (PubChem CID 23486605) has the molecular formula C19H17BrFN5O2 and a molecular weight of 446.28 g/mol. Its IUPAC name is 4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
• PubChem CID: 23486605
• Molecular Formula: C19H17BrFN5O2
• Molecular Weight: 446.28 g/mol
• Exact Mass: 445.05
• IUPAC Name: 4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
• SMILES: CC(C)c1ccc(Nc2ncnc(Nc3ccc(Br)cc3F)c2[N+](=O)[O-])cc1
• InChI: InChI=1S/C19H17BrFN5O2/c1-11(2)12-3-6-14(7-4-12)24-18-17(26(27)28)19(23-10-22-18)25-16-8-5-13(20)9-15(16)21/h3-11H,1-2H3,(H2,22,23,24,25)
• InChIKey: AVNGUMPUWOOPJM-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 92.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.28
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(4-bromo-2-fluorophenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine?

The IUPAC name of 4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine (CID 23486605) is 4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine.

What is the SMILES notation for 4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine?

The canonical SMILES for 4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine is CC(C)c1ccc(Nc2ncnc(Nc3ccc(Br)cc3F)c2[N+](=O)[O-])cc1.

What is the InChIKey of 4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine?

The InChIKey is AVNGUMPUWOOPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFN5O2/c1-11(2)12-3-6-14(7-4-12)24-18-17(26(27)28)19(23-10-22-18)25-16-8-5-13(20)9-15(16)21/h3-11H,1-2H3,(H2,22,23,24,25).

What are the key properties of 4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine?

4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine has a molecular weight of 446.28 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 23486605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).