4-[(6-methyl-2-nitro-3-pyridinyl)oxy]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine

C19H14N4O3S — CID 9111798

About 4-[(6-methyl-2-nitro-3-pyridinyl)oxy]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine

4-[(6-methyl-2-nitro-3-pyridinyl)oxy]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine (PubChem CID 9111798) has the molecular formula C19H14N4O3S and a molecular weight of 378.41 g/mol. Its IUPAC name is 4-[(6-methyl-2-nitro-3-pyridinyl)oxy]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[(6-methyl-2-nitro-3-pyridinyl)oxy]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
• PubChem CID: 9111798
• Molecular Formula: C19H14N4O3S
• Molecular Weight: 378.41 g/mol
• Exact Mass: 378.08
• IUPAC Name: 4-[(6-methyl-2-nitro-3-pyridinyl)oxy]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
• SMILES: Cc1ccc(-c2csc3ncnc(Oc4ccc(C)nc4[N+](=O)[O-])c23)cc1
• InChI: InChI=1S/C19H14N4O3S/c1-11-3-6-13(7-4-11)14-9-27-19-16(14)18(20-10-21-19)26-15-8-5-12(2)22-17(15)23(24)25/h3-10H,1-2H3
• InChIKey: YTYLNGAREFUGFY-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 91.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.41
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
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-[(6-methyl-2-nitro-3-pyridinyl)oxy]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine?

The IUPAC name of 4-[(6-methyl-2-nitro-3-pyridinyl)oxy]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine (CID 9111798) is 4-[(6-methyl-2-nitro-3-pyridinyl)oxy]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine.

What is the SMILES notation for 4-[(6-methyl-2-nitro-3-pyridinyl)oxy]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine?

The canonical SMILES for 4-[(6-methyl-2-nitro-3-pyridinyl)oxy]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine is Cc1ccc(-c2csc3ncnc(Oc4ccc(C)nc4[N+](=O)[O-])c23)cc1.

What is the InChIKey of 4-[(6-methyl-2-nitro-3-pyridinyl)oxy]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine?

The InChIKey is YTYLNGAREFUGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3S/c1-11-3-6-13(7-4-11)14-9-27-19-16(14)18(20-10-21-19)26-15-8-5-12(2)22-17(15)23(24)25/h3-10H,1-2H3.

What are the key properties of 4-[(6-methyl-2-nitro-3-pyridinyl)oxy]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine?

4-[(6-methyl-2-nitro-3-pyridinyl)oxy]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine has a molecular weight of 378.41 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-methyl-2-nitro-3-pyridinyl)oxy]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 9111798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).