N-(3-fluoro-4-nitrophenyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine

C21H17FN4O2S — CID 110499142

About N-(3-fluoro-4-nitrophenyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine

N-(3-fluoro-4-nitrophenyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 110499142) has the molecular formula C21H17FN4O2S and a molecular weight of 408.46 g/mol. Its IUPAC name is N-(3-fluoro-4-nitrophenyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(3-fluoro-4-nitrophenyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 110499142
• Molecular Formula: C21H17FN4O2S
• Molecular Weight: 408.46 g/mol
• Exact Mass: 408.11
• IUPAC Name: N-(3-fluoro-4-nitrophenyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
• SMILES: CC(C)c1ccc(-c2csc3ncnc(Nc4ccc([N+](=O)[O-])c(F)c4)c23)cc1
• InChI: InChI=1S/C21H17FN4O2S/c1-12(2)13-3-5-14(6-4-13)16-10-29-21-19(16)20(23-11-24-21)25-15-7-8-18(26(27)28)17(22)9-15/h3-12H,1-2H3,(H,23,24,25)
• InChIKey: QSPFFRXMKQLSKJ-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 80.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.46
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
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 N-(3-fluoro-4-nitrophenyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-(3-fluoro-4-nitrophenyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine (CID 110499142) is N-(3-fluoro-4-nitrophenyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-(3-fluoro-4-nitrophenyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-(3-fluoro-4-nitrophenyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine is CC(C)c1ccc(-c2csc3ncnc(Nc4ccc([N+](=O)[O-])c(F)c4)c23)cc1.

What is the InChIKey of N-(3-fluoro-4-nitrophenyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine?

The InChIKey is QSPFFRXMKQLSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S/c1-12(2)13-3-5-14(6-4-13)16-10-29-21-19(16)20(23-11-24-21)25-15-7-8-18(26(27)28)17(22)9-15/h3-12H,1-2H3,(H,23,24,25).

What are the key properties of N-(3-fluoro-4-nitrophenyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine?

N-(3-fluoro-4-nitrophenyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 408.46 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluoro-4-nitrophenyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 110499142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).