tert-butyl N-[3-(4-oxo-2-sulfanyl-3,5-dihydro-2H-pyrrolo[3,2-d]pyrimidin-1-yl)-2-(2,2,2-trifluoroethoxy)propyl]carbamate

C16H23F3N4O4S — CID 175343209

About tert-butyl N-[3-(4-oxo-2-sulfanyl-3,5-dihydro-2H-pyrrolo[3,2-d]pyrimidin-1-yl)-2-(2,2,2-trifluoroethoxy)propyl]carbamate

tert-butyl N-[3-(4-oxo-2-sulfanyl-3,5-dihydro-2H-pyrrolo[3,2-d]pyrimidin-1-yl)-2-(2,2,2-trifluoroethoxy)propyl]carbamate (PubChem CID 175343209) has the molecular formula C16H23F3N4O4S and a molecular weight of 424.45 g/mol. Its IUPAC name is tert-butyl N-[3-(4-oxo-2-sulfanyl-3,5-dihydro-2H-pyrrolo[3,2-d]pyrimidin-1-yl)-2-(2,2,2-trifluoroethoxy)propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(4-oxo-2-sulfanyl-3,5-dihydro-2H-pyrrolo[3,2-d]pyrimidin-1-yl)-2-(2,2,2-trifluoroethoxy)propyl]carbamate
• PubChem CID: 175343209
• Molecular Formula: C16H23F3N4O4S
• Molecular Weight: 424.45 g/mol
• Exact Mass: 424.14
• IUPAC Name: tert-butyl N-[3-(4-oxo-2-sulfanyl-3,5-dihydro-2H-pyrrolo[3,2-d]pyrimidin-1-yl)-2-(2,2,2-trifluoroethoxy)propyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC(CN1c2cc[nH]c2C(=O)NC1S)OCC(F)(F)F
• InChI: InChI=1S/C16H23F3N4O4S/c1-15(2,3)27-14(25)21-6-9(26-8-16(17,18)19)7-23-10-4-5-20-11(10)12(24)22-13(23)28/h4-5,9,13,20,28H,6-8H2,1-3H3,(H,21,25)(H,22,24)
• InChIKey: QHFCKWQAAKLPJG-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 95.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.45
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-oxo-2-sulfanyl-3,5-dihydro-2H-pyrrolo[3,2-d]pyrimidin-1-yl)-2-(2,2,2-trifluoroethoxy)propyl]carbamate?

The IUPAC name of tert-butyl N-[3-(4-oxo-2-sulfanyl-3,5-dihydro-2H-pyrrolo[3,2-d]pyrimidin-1-yl)-2-(2,2,2-trifluoroethoxy)propyl]carbamate (CID 175343209) is tert-butyl N-[3-(4-oxo-2-sulfanyl-3,5-dihydro-2H-pyrrolo[3,2-d]pyrimidin-1-yl)-2-(2,2,2-trifluoroethoxy)propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-(4-oxo-2-sulfanyl-3,5-dihydro-2H-pyrrolo[3,2-d]pyrimidin-1-yl)-2-(2,2,2-trifluoroethoxy)propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-(4-oxo-2-sulfanyl-3,5-dihydro-2H-pyrrolo[3,2-d]pyrimidin-1-yl)-2-(2,2,2-trifluoroethoxy)propyl]carbamate is CC(C)(C)OC(=O)NCC(CN1c2cc[nH]c2C(=O)NC1S)OCC(F)(F)F.

What is the InChIKey of tert-butyl N-[3-(4-oxo-2-sulfanyl-3,5-dihydro-2H-pyrrolo[3,2-d]pyrimidin-1-yl)-2-(2,2,2-trifluoroethoxy)propyl]carbamate?

The InChIKey is QHFCKWQAAKLPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O4S/c1-15(2,3)27-14(25)21-6-9(26-8-16(17,18)19)7-23-10-4-5-20-11(10)12(24)22-13(23)28/h4-5,9,13,20,28H,6-8H2,1-3H3,(H,21,25)(H,22,24).

What are the key properties of tert-butyl N-[3-(4-oxo-2-sulfanyl-3,5-dihydro-2H-pyrrolo[3,2-d]pyrimidin-1-yl)-2-(2,2,2-trifluoroethoxy)propyl]carbamate?

tert-butyl N-[3-(4-oxo-2-sulfanyl-3,5-dihydro-2H-pyrrolo[3,2-d]pyrimidin-1-yl)-2-(2,2,2-trifluoroethoxy)propyl]carbamate has a molecular weight of 424.45 g/mol, XLogP of 2.25, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(4-oxo-2-sulfanyl-3,5-dihydro-2H-pyrrolo[3,2-d]pyrimidin-1-yl)-2-(2,2,2-trifluoroethoxy)propyl]carbamate is sourced from PubChem (CID 175343209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).