3-(2,2-dimethylpropyl)-5-methyl-6-[(2-methyliminoimidazolidin-1-yl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione

C20H28F3N5O2S — CID 137276752

About 3-(2,2-dimethylpropyl)-5-methyl-6-[(2-methyliminoimidazolidin-1-yl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione

3-(2,2-dimethylpropyl)-5-methyl-6-[(2-methyliminoimidazolidin-1-yl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 137276752) has the molecular formula C20H28F3N5O2S and a molecular weight of 459.54 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-5-methyl-6-[(2-methyliminoimidazolidin-1-yl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(2,2-dimethylpropyl)-5-methyl-6-[(2-methyliminoimidazolidin-1-yl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 137276752
• Molecular Formula: C20H28F3N5O2S
• Molecular Weight: 459.54 g/mol
• Exact Mass: 459.19
• IUPAC Name: 3-(2,2-dimethylpropyl)-5-methyl-6-[(2-methyliminoimidazolidin-1-yl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: C/N=C1\NCCN1Cc1sc2c(c1C)c(=O)n(CC(C)(C)C)c(=O)n2CCC(F)(F)F
• InChI: InChI=1S/C20H28F3N5O2S/c1-12-13(10-26-9-7-25-17(26)24-5)31-16-14(12)15(29)28(11-19(2,3)4)18(30)27(16)8-6-20(21,22)23/h6-11H2,1-5H3,(H,24,25)
• InChIKey: UNYCURSCDRHPDH-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 71.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.54
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-5-methyl-6-[(2-methyliminoimidazolidin-1-yl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 3-(2,2-dimethylpropyl)-5-methyl-6-[(2-methyliminoimidazolidin-1-yl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 137276752) is 3-(2,2-dimethylpropyl)-5-methyl-6-[(2-methyliminoimidazolidin-1-yl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 3-(2,2-dimethylpropyl)-5-methyl-6-[(2-methyliminoimidazolidin-1-yl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 3-(2,2-dimethylpropyl)-5-methyl-6-[(2-methyliminoimidazolidin-1-yl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione is C/N=C1\NCCN1Cc1sc2c(c1C)c(=O)n(CC(C)(C)C)c(=O)n2CCC(F)(F)F.

What is the InChIKey of 3-(2,2-dimethylpropyl)-5-methyl-6-[(2-methyliminoimidazolidin-1-yl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is UNYCURSCDRHPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N5O2S/c1-12-13(10-26-9-7-25-17(26)24-5)31-16-14(12)15(29)28(11-19(2,3)4)18(30)27(16)8-6-20(21,22)23/h6-11H2,1-5H3,(H,24,25).

What are the key properties of 3-(2,2-dimethylpropyl)-5-methyl-6-[(2-methyliminoimidazolidin-1-yl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?

3-(2,2-dimethylpropyl)-5-methyl-6-[(2-methyliminoimidazolidin-1-yl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 459.54 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-dimethylpropyl)-5-methyl-6-[(2-methyliminoimidazolidin-1-yl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 137276752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).