2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C20H33N3O4S — CID 46018006

About 2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 46018006) has the molecular formula C20H33N3O4S and a molecular weight of 411.57 g/mol. Its IUPAC name is 2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 46018006
• Molecular Formula: C20H33N3O4S
• Molecular Weight: 411.57 g/mol
• Exact Mass: 411.22
• IUPAC Name: 2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: COCCCN(Cc1nc2sc(C)c(C)c2c(=O)[nH]1)CC(O)COC(C)(C)C
• InChI: InChI=1S/C20H33N3O4S/c1-13-14(2)28-19-17(13)18(25)21-16(22-19)11-23(8-7-9-26-6)10-15(24)12-27-20(3,4)5/h15,24H,7-12H2,1-6H3,(H,21,22,25)
• InChIKey: FYUAVUCLSUYTAY-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.57
LogP ≤ 5	2.62
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 2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 46018006) is 2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is COCCCN(Cc1nc2sc(C)c(C)c2c(=O)[nH]1)CC(O)COC(C)(C)C.

What is the InChIKey of 2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is FYUAVUCLSUYTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4S/c1-13-14(2)28-19-17(13)18(25)21-16(22-19)11-23(8-7-9-26-6)10-15(24)12-27-20(3,4)5/h15,24H,7-12H2,1-6H3,(H,21,22,25).

What are the key properties of 2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?

2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 411.57 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46018006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).