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

C21H29N3O4S — CID 42839451

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

2-[[furan-2-ylmethyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42839451) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is 2-[[furan-2-ylmethyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[furan-2-ylmethyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 42839451
• Molecular Formula: C21H29N3O4S
• Molecular Weight: 419.55 g/mol
• Exact Mass: 419.19
• IUPAC Name: 2-[[furan-2-ylmethyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: Cc1sc2nc(CN(Cc3ccco3)CC(O)COC(C)(C)C)[nH]c(=O)c2c1C
• InChI: InChI=1S/C21H29N3O4S/c1-13-14(2)29-20-18(13)19(26)22-17(23-20)11-24(10-16-7-6-8-27-16)9-15(25)12-28-21(3,4)5/h6-8,15,25H,9-12H2,1-5H3,(H,22,23,26)
• InChIKey: KWZUDLNPDHOHTN-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 91.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.55
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[furan-2-ylmethyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 42839451) is 2-[[furan-2-ylmethyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-[[furan-2-ylmethyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CN(Cc3ccco3)CC(O)COC(C)(C)C)[nH]c(=O)c2c1C.

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

The InChIKey is KWZUDLNPDHOHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-13-14(2)29-20-18(13)19(26)22-17(23-20)11-24(10-16-7-6-8-27-16)9-15(25)12-28-21(3,4)5/h6-8,15,25H,9-12H2,1-5H3,(H,22,23,26).

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

2-[[furan-2-ylmethyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 419.55 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[furan-2-ylmethyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42839451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).