5-(2,4-dimethylphenyl)-2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C25H35N3O4S — CID 93195290

About 5-(2,4-dimethylphenyl)-2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(2,4-dimethylphenyl)-2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 93195290) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is 5-(2,4-dimethylphenyl)-2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(2,4-dimethylphenyl)-2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 93195290
• Molecular Formula: C25H35N3O4S
• Molecular Weight: 473.64 g/mol
• Exact Mass: 473.23
• IUPAC Name: 5-(2,4-dimethylphenyl)-2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: COCCCN(Cc1nc2scc(-c3ccc(C)cc3C)c2c(=O)[nH]1)C[C@@H](O)COC(C)C
• InChI: InChI=1S/C25H35N3O4S/c1-16(2)32-14-19(29)12-28(9-6-10-31-5)13-22-26-24(30)23-21(15-33-25(23)27-22)20-8-7-17(3)11-18(20)4/h7-8,11,15-16,19,29H,6,9-10,12-14H2,1-5H3,(H,26,27,30)/t19-/m1/s1
• InChIKey: XFWGTCJRYUVCCY-LJQANCHMSA-N
• XLogP: 3.89
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.64
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethylphenyl)-2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 5-(2,4-dimethylphenyl)-2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 93195290) is 5-(2,4-dimethylphenyl)-2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-(2,4-dimethylphenyl)-2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5-(2,4-dimethylphenyl)-2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is COCCCN(Cc1nc2scc(-c3ccc(C)cc3C)c2c(=O)[nH]1)C[C@@H](O)COC(C)C.

What is the InChIKey of 5-(2,4-dimethylphenyl)-2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is XFWGTCJRYUVCCY-LJQANCHMSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-16(2)32-14-19(29)12-28(9-6-10-31-5)13-22-26-24(30)23-21(15-33-25(23)27-22)20-8-7-17(3)11-18(20)4/h7-8,11,15-16,19,29H,6,9-10,12-14H2,1-5H3,(H,26,27,30)/t19-/m1/s1.

What are the key properties of 5-(2,4-dimethylphenyl)-2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?

5-(2,4-dimethylphenyl)-2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 473.64 g/mol, XLogP of 3.89, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-dimethylphenyl)-2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 93195290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).