2-[(dimethylamino)methyl]-N-(2-hydroxy-5-methylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

C18H20N4O3S — CID 110500034

About 2-[(dimethylamino)methyl]-N-(2-hydroxy-5-methylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

2-[(dimethylamino)methyl]-N-(2-hydroxy-5-methylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 110500034) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-N-(2-hydroxy-5-methylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(dimethylamino)methyl]-N-(2-hydroxy-5-methylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 110500034
• Molecular Formula: C18H20N4O3S
• Molecular Weight: 372.45 g/mol
• Exact Mass: 372.13
• IUPAC Name: 2-[(dimethylamino)methyl]-N-(2-hydroxy-5-methylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1ccc(O)c(NC(=O)c2sc3nc(CN(C)C)[nH]c(=O)c3c2C)c1
• InChI: InChI=1S/C18H20N4O3S/c1-9-5-6-12(23)11(7-9)19-17(25)15-10(2)14-16(24)20-13(8-22(3)4)21-18(14)26-15/h5-7,23H,8H2,1-4H3,(H,19,25)(H,20,21,24)
• InChIKey: WTDHGFGPAHDIHO-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 98.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.45
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-N-(2-hydroxy-5-methylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 2-[(dimethylamino)methyl]-N-(2-hydroxy-5-methylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 110500034) is 2-[(dimethylamino)methyl]-N-(2-hydroxy-5-methylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-[(dimethylamino)methyl]-N-(2-hydroxy-5-methylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 2-[(dimethylamino)methyl]-N-(2-hydroxy-5-methylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is Cc1ccc(O)c(NC(=O)c2sc3nc(CN(C)C)[nH]c(=O)c3c2C)c1.

What is the InChIKey of 2-[(dimethylamino)methyl]-N-(2-hydroxy-5-methylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is WTDHGFGPAHDIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-9-5-6-12(23)11(7-9)19-17(25)15-10(2)14-16(24)20-13(8-22(3)4)21-18(14)26-15/h5-7,23H,8H2,1-4H3,(H,19,25)(H,20,21,24).

What are the key properties of 2-[(dimethylamino)methyl]-N-(2-hydroxy-5-methylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?

2-[(dimethylamino)methyl]-N-(2-hydroxy-5-methylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 372.45 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(dimethylamino)methyl]-N-(2-hydroxy-5-methylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 110500034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).