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

C23H32F3N5O5S — CID 134384542

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

tert-butyl N-[carbamoyl-[[3-cyclohexyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate (PubChem CID 134384542) has the molecular formula C23H32F3N5O5S and a molecular weight of 547.60 g/mol. Its IUPAC name is tert-butyl N-[carbamoyl-[[3-cyclohexyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[carbamoyl-[[3-cyclohexyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate
• PubChem CID: 134384542
• Molecular Formula: C23H32F3N5O5S
• Molecular Weight: 547.60 g/mol
• Exact Mass: 547.21
• IUPAC Name: tert-butyl N-[carbamoyl-[[3-cyclohexyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate
• SMILES: Cc1c(CN(NC(=O)OC(C)(C)C)C(N)=O)sc2c1c(=O)n(C1CCCCC1)c(=O)n2CCC(F)(F)F
• InChI: InChI=1S/C23H32F3N5O5S/c1-13-15(12-30(19(27)33)28-20(34)36-22(2,3)4)37-18-16(13)17(32)31(14-8-6-5-7-9-14)21(35)29(18)11-10-23(24,25)26/h14H,5-12H2,1-4H3,(H2,27,33)(H,28,34)
• InChIKey: OXZBZIGZVRPRKH-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 128.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.60
LogP ≤ 5	4.31
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-[carbamoyl-[[3-cyclohexyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate?

The IUPAC name of tert-butyl N-[carbamoyl-[[3-cyclohexyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate (CID 134384542) is tert-butyl N-[carbamoyl-[[3-cyclohexyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate.

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

The canonical SMILES for tert-butyl N-[carbamoyl-[[3-cyclohexyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate is Cc1c(CN(NC(=O)OC(C)(C)C)C(N)=O)sc2c1c(=O)n(C1CCCCC1)c(=O)n2CCC(F)(F)F.

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

The InChIKey is OXZBZIGZVRPRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N5O5S/c1-13-15(12-30(19(27)33)28-20(34)36-22(2,3)4)37-18-16(13)17(32)31(14-8-6-5-7-9-14)21(35)29(18)11-10-23(24,25)26/h14H,5-12H2,1-4H3,(H2,27,33)(H,28,34).

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

tert-butyl N-[carbamoyl-[[3-cyclohexyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate has a molecular weight of 547.60 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[carbamoyl-[[3-cyclohexyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate is sourced from PubChem (CID 134384542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).