tert-butyl N-[carbamoyl-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-[2-(trifluoromethyl)cyclopropyl]thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate

C21H28F3N5O6S — CID 134384622

About tert-butyl N-[carbamoyl-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-[2-(trifluoromethyl)cyclopropyl]thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate

tert-butyl N-[carbamoyl-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-[2-(trifluoromethyl)cyclopropyl]thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate (PubChem CID 134384622) has the molecular formula C21H28F3N5O6S and a molecular weight of 535.55 g/mol. Its IUPAC name is tert-butyl N-[carbamoyl-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-[2-(trifluoromethyl)cyclopropyl]thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[carbamoyl-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-[2-(trifluoromethyl)cyclopropyl]thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate
• PubChem CID: 134384622
• Molecular Formula: C21H28F3N5O6S
• Molecular Weight: 535.55 g/mol
• Exact Mass: 535.17
• IUPAC Name: tert-butyl N-[carbamoyl-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-[2-(trifluoromethyl)cyclopropyl]thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate
• SMILES: COCCn1c(=O)n(C2CC2C(F)(F)F)c(=O)c2c(C)c(CN(NC(=O)OC(C)(C)C)C(N)=O)sc21
• InChI: InChI=1S/C21H28F3N5O6S/c1-10-13(9-28(17(25)31)26-18(32)35-20(2,3)4)36-16-14(10)15(30)29(12-8-11(12)21(22,23)24)19(33)27(16)6-7-34-5/h11-12H,6-9H2,1-5H3,(H2,25,31)(H,26,32)
• InChIKey: OFAFRRAPXVVICC-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 137.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.55
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 N-[carbamoyl-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-[2-(trifluoromethyl)cyclopropyl]thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate?

The IUPAC name of tert-butyl N-[carbamoyl-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-[2-(trifluoromethyl)cyclopropyl]thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate (CID 134384622) is tert-butyl N-[carbamoyl-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-[2-(trifluoromethyl)cyclopropyl]thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate.

What is the SMILES notation for tert-butyl N-[carbamoyl-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-[2-(trifluoromethyl)cyclopropyl]thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate?

The canonical SMILES for tert-butyl N-[carbamoyl-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-[2-(trifluoromethyl)cyclopropyl]thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate is COCCn1c(=O)n(C2CC2C(F)(F)F)c(=O)c2c(C)c(CN(NC(=O)OC(C)(C)C)C(N)=O)sc21.

What is the InChIKey of tert-butyl N-[carbamoyl-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-[2-(trifluoromethyl)cyclopropyl]thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate?

The InChIKey is OFAFRRAPXVVICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N5O6S/c1-10-13(9-28(17(25)31)26-18(32)35-20(2,3)4)36-16-14(10)15(30)29(12-8-11(12)21(22,23)24)19(33)27(16)6-7-34-5/h11-12H,6-9H2,1-5H3,(H2,25,31)(H,26,32).

What are the key properties of tert-butyl N-[carbamoyl-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-[2-(trifluoromethyl)cyclopropyl]thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate?

tert-butyl N-[carbamoyl-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-[2-(trifluoromethyl)cyclopropyl]thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate has a molecular weight of 535.55 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[carbamoyl-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-[2-(trifluoromethyl)cyclopropyl]thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate is sourced from PubChem (CID 134384622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).