tert-butyl-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid

C18H25F3N4O5S — CID 122575586

About tert-butyl-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid

tert-butyl-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid (PubChem CID 122575586) has the molecular formula C18H25F3N4O5S and a molecular weight of 466.48 g/mol. Its IUPAC name is tert-butyl-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid
• PubChem CID: 122575586
• Molecular Formula: C18H25F3N4O5S
• Molecular Weight: 466.48 g/mol
• Exact Mass: 466.15
• IUPAC Name: tert-butyl-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid
• SMILES: COCCn1c(=O)n(CC(F)(F)F)c(=O)c2c(C)c(CNN(C(=O)O)C(C)(C)C)sc21
• InChI: InChI=1S/C18H25F3N4O5S/c1-10-11(8-22-25(16(28)29)17(2,3)4)31-14-12(10)13(26)24(9-18(19,20)21)15(27)23(14)6-7-30-5/h22H,6-9H2,1-5H3,(H,28,29)
• InChIKey: PPUGKMINGUMADF-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 105.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.48
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid?

The IUPAC name of tert-butyl-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid (CID 122575586) is tert-butyl-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid.

What is the SMILES notation for tert-butyl-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid?

The canonical SMILES for tert-butyl-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid is COCCn1c(=O)n(CC(F)(F)F)c(=O)c2c(C)c(CNN(C(=O)O)C(C)(C)C)sc21.

What is the InChIKey of tert-butyl-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid?

The InChIKey is PPUGKMINGUMADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O5S/c1-10-11(8-22-25(16(28)29)17(2,3)4)31-14-12(10)13(26)24(9-18(19,20)21)15(27)23(14)6-7-30-5/h22H,6-9H2,1-5H3,(H,28,29).

What are the key properties of tert-butyl-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid?

tert-butyl-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid has a molecular weight of 466.48 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid is sourced from PubChem (CID 122575586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).