6-[(2-aminoethylamino)methyl]-5-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione

C17H25F3N4O2S — CID 122574629

About 6-[(2-aminoethylamino)methyl]-5-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione

6-[(2-aminoethylamino)methyl]-5-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 122574629) has the molecular formula C17H25F3N4O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is 6-[(2-aminoethylamino)methyl]-5-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-[(2-aminoethylamino)methyl]-5-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 122574629
• Molecular Formula: C17H25F3N4O2S
• Molecular Weight: 406.47 g/mol
• Exact Mass: 406.17
• IUPAC Name: 6-[(2-aminoethylamino)methyl]-5-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: Cc1c(CNCCN)sc2c1c(=O)n(CC(C)C)c(=O)n2CCC(F)(F)F
• InChI: InChI=1S/C17H25F3N4O2S/c1-10(2)9-24-14(25)13-11(3)12(8-22-6-5-21)27-15(13)23(16(24)26)7-4-17(18,19)20/h10,22H,4-9,21H2,1-3H3
• InChIKey: PXZHBNAEWOOIOL-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 82.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.47
LogP ≤ 5	2.19
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 6-[(2-aminoethylamino)methyl]-5-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 6-[(2-aminoethylamino)methyl]-5-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 122574629) is 6-[(2-aminoethylamino)methyl]-5-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 6-[(2-aminoethylamino)methyl]-5-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione is Cc1c(CNCCN)sc2c1c(=O)n(CC(C)C)c(=O)n2CCC(F)(F)F.

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

The InChIKey is PXZHBNAEWOOIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O2S/c1-10(2)9-24-14(25)13-11(3)12(8-22-6-5-21)27-15(13)23(16(24)26)7-4-17(18,19)20/h10,22H,4-9,21H2,1-3H3.

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

6-[(2-aminoethylamino)methyl]-5-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 406.47 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-aminoethylamino)methyl]-5-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 122574629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).