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

C21H18N4O5S — CID 21010530

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

5-(3,4-dimethoxyphenyl)-N-(4-methoxy-3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 21010530) has the molecular formula C21H18N4O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-N-(4-methoxy-3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-(3,4-dimethoxyphenyl)-N-(4-methoxy-3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 21010530
• Molecular Formula: C21H18N4O5S
• Molecular Weight: 438.47 g/mol
• Exact Mass: 438.10
• IUPAC Name: 5-(3,4-dimethoxyphenyl)-N-(4-methoxy-3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
• SMILES: COc1ccc(-c2csc3ncnc(Nc4ccc(OC)c([N+](=O)[O-])c4)c23)cc1OC
• InChI: InChI=1S/C21H18N4O5S/c1-28-16-7-5-13(9-15(16)25(26)27)24-20-19-14(10-31-21(19)23-11-22-20)12-4-6-17(29-2)18(8-12)30-3/h4-11H,1-3H3,(H,22,23,24)
• InChIKey: VLRXGRKOLWQMFL-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 108.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.47
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(3,4-dimethoxyphenyl)-N-(4-methoxy-3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of 5-(3,4-dimethoxyphenyl)-N-(4-methoxy-3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine (CID 21010530) is 5-(3,4-dimethoxyphenyl)-N-(4-methoxy-3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine.

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

The canonical SMILES for 5-(3,4-dimethoxyphenyl)-N-(4-methoxy-3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine is COc1ccc(-c2csc3ncnc(Nc4ccc(OC)c([N+](=O)[O-])c4)c23)cc1OC.

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

The InChIKey is VLRXGRKOLWQMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5S/c1-28-16-7-5-13(9-15(16)25(26)27)24-20-19-14(10-31-21(19)23-11-22-20)12-4-6-17(29-2)18(8-12)30-3/h4-11H,1-3H3,(H,22,23,24).

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

5-(3,4-dimethoxyphenyl)-N-(4-methoxy-3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 438.47 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dimethoxyphenyl)-N-(4-methoxy-3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 21010530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).