tert-butyl N-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate

C18H22F6N4O4S — CID 134322320

About tert-butyl N-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate

tert-butyl N-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate (PubChem CID 134322320) has the molecular formula C18H22F6N4O4S and a molecular weight of 504.45 g/mol. Its IUPAC name is tert-butyl N-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate
• PubChem CID: 134322320
• Molecular Formula: C18H22F6N4O4S
• Molecular Weight: 504.45 g/mol
• Exact Mass: 504.13
• IUPAC Name: tert-butyl N-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate
• SMILES: Cc1c(CNNC(=O)OC(C)(C)C)sc2c1c(=O)n(CC(F)(F)F)c(=O)n2CCC(F)(F)F
• InChI: InChI=1S/C18H22F6N4O4S/c1-9-10(7-25-26-14(30)32-16(2,3)4)33-13-11(9)12(29)28(8-18(22,23)24)15(31)27(13)6-5-17(19,20)21/h25H,5-8H2,1-4H3,(H,26,30)
• InChIKey: PYNSFGDIGWJTOQ-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 94.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.45
LogP ≤ 5	3.58
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 N-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate?

The IUPAC name of tert-butyl N-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate (CID 134322320) is tert-butyl N-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate.

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

The canonical SMILES for tert-butyl N-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate is Cc1c(CNNC(=O)OC(C)(C)C)sc2c1c(=O)n(CC(F)(F)F)c(=O)n2CCC(F)(F)F.

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

The InChIKey is PYNSFGDIGWJTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F6N4O4S/c1-9-10(7-25-26-14(30)32-16(2,3)4)33-13-11(9)12(29)28(8-18(22,23)24)15(31)27(13)6-5-17(19,20)21/h25H,5-8H2,1-4H3,(H,26,30).

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

tert-butyl N-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate has a molecular weight of 504.45 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate is sourced from PubChem (CID 134322320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).