4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-methylphenol

C21H19N3OS — CID 21010234

About 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-methylphenol

4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-methylphenol (PubChem CID 21010234) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-methylphenol.

Molecular Properties

• Compound Name: 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-methylphenol
• PubChem CID: 21010234
• Molecular Formula: C21H19N3OS
• Molecular Weight: 361.47 g/mol
• Exact Mass: 361.12
• IUPAC Name: 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-methylphenol
• SMILES: Cc1ccc(-c2csc3ncnc(Nc4ccc(O)cc4C)c23)cc1C
• InChI: InChI=1S/C21H19N3OS/c1-12-4-5-15(8-13(12)2)17-10-26-21-19(17)20(22-11-23-21)24-18-7-6-16(25)9-14(18)3/h4-11,25H,1-3H3,(H,22,23,24)
• InChIKey: VZXPACCFJDXOQO-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 58.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	361.47
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-methylphenol?

The IUPAC name of 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-methylphenol (CID 21010234) is 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-methylphenol.

What is the SMILES notation for 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-methylphenol?

The canonical SMILES for 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-methylphenol is Cc1ccc(-c2csc3ncnc(Nc4ccc(O)cc4C)c23)cc1C.

What is the InChIKey of 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-methylphenol?

The InChIKey is VZXPACCFJDXOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-12-4-5-15(8-13(12)2)17-10-26-21-19(17)20(22-11-23-21)24-18-7-6-16(25)9-14(18)3/h4-11,25H,1-3H3,(H,22,23,24).

What are the key properties of 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-methylphenol?

4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-methylphenol has a molecular weight of 361.47 g/mol, XLogP of 5.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-methylphenol is sourced from PubChem (CID 21010234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).