5-(4-fluorophenyl)-N-(2-methyl-5-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine

C19H13FN4O2S — CID 21010769

About 5-(4-fluorophenyl)-N-(2-methyl-5-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine

5-(4-fluorophenyl)-N-(2-methyl-5-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 21010769) has the molecular formula C19H13FN4O2S and a molecular weight of 380.40 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-(2-methyl-5-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-N-(2-methyl-5-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 21010769
• Molecular Formula: C19H13FN4O2S
• Molecular Weight: 380.40 g/mol
• Exact Mass: 380.07
• IUPAC Name: 5-(4-fluorophenyl)-N-(2-methyl-5-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
• SMILES: Cc1ccc([N+](=O)[O-])cc1Nc1ncnc2scc(-c3ccc(F)cc3)c12
• InChI: InChI=1S/C19H13FN4O2S/c1-11-2-7-14(24(25)26)8-16(11)23-18-17-15(9-27-19(17)22-10-21-18)12-3-5-13(20)6-4-12/h2-10H,1H3,(H,21,22,23)
• InChIKey: OGPZMBMKYWEIHT-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 80.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.40
LogP ≤ 5	5.46
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 5-(4-fluorophenyl)-N-(2-methyl-5-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of 5-(4-fluorophenyl)-N-(2-methyl-5-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine (CID 21010769) is 5-(4-fluorophenyl)-N-(2-methyl-5-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine.

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

The canonical SMILES for 5-(4-fluorophenyl)-N-(2-methyl-5-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine is Cc1ccc([N+](=O)[O-])cc1Nc1ncnc2scc(-c3ccc(F)cc3)c12.

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

The InChIKey is OGPZMBMKYWEIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN4O2S/c1-11-2-7-14(24(25)26)8-16(11)23-18-17-15(9-27-19(17)22-10-21-18)12-3-5-13(20)6-4-12/h2-10H,1H3,(H,21,22,23).

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

5-(4-fluorophenyl)-N-(2-methyl-5-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 380.40 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-N-(2-methyl-5-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 21010769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).