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

C20H29F3N4O5S — CID 122575050

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

tert-butyl-[[3-(2-methoxypropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid (PubChem CID 122575050) has the molecular formula C20H29F3N4O5S and a molecular weight of 494.54 g/mol. Its IUPAC name is tert-butyl-[[3-(2-methoxypropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[[3-(2-methoxypropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid
• PubChem CID: 122575050
• Molecular Formula: C20H29F3N4O5S
• Molecular Weight: 494.54 g/mol
• Exact Mass: 494.18
• IUPAC Name: tert-butyl-[[3-(2-methoxypropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid
• SMILES: COC(C)Cn1c(=O)c2c(C)c(CNN(C(=O)O)C(C)(C)C)sc2n(CCC(F)(F)F)c1=O
• InChI: InChI=1S/C20H29F3N4O5S/c1-11(32-6)10-26-15(28)14-12(2)13(9-24-27(18(30)31)19(3,4)5)33-16(14)25(17(26)29)8-7-20(21,22)23/h11,24H,7-10H2,1-6H3,(H,30,31)
• InChIKey: YCICLTPMTDOFOB-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 105.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.54
LogP ≤ 5	3.30
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-[[3-(2-methoxypropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid?

The IUPAC name of tert-butyl-[[3-(2-methoxypropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid (CID 122575050) is tert-butyl-[[3-(2-methoxypropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid.

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

The canonical SMILES for tert-butyl-[[3-(2-methoxypropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid is COC(C)Cn1c(=O)c2c(C)c(CNN(C(=O)O)C(C)(C)C)sc2n(CCC(F)(F)F)c1=O.

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

The InChIKey is YCICLTPMTDOFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4O5S/c1-11(32-6)10-26-15(28)14-12(2)13(9-24-27(18(30)31)19(3,4)5)33-16(14)25(17(26)29)8-7-20(21,22)23/h11,24H,7-10H2,1-6H3,(H,30,31).

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

tert-butyl-[[3-(2-methoxypropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid has a molecular weight of 494.54 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[3-(2-methoxypropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid is sourced from PubChem (CID 122575050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).