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

C21H29F3N4O4S — CID 134367643

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

tert-butyl N-[[3-cyclopentyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate (PubChem CID 134367643) has the molecular formula C21H29F3N4O4S and a molecular weight of 490.55 g/mol. Its IUPAC name is tert-butyl N-[[3-cyclopentyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-cyclopentyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate
• PubChem CID: 134367643
• Molecular Formula: C21H29F3N4O4S
• Molecular Weight: 490.55 g/mol
• Exact Mass: 490.19
• IUPAC Name: tert-butyl N-[[3-cyclopentyl-5-methyl-2,4-dioxo-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(C1CCCC1)c(=O)n2CCC(F)(F)F
• InChI: InChI=1S/C21H29F3N4O4S/c1-12-14(11-25-26-18(30)32-20(2,3)4)33-17-15(12)16(29)28(13-7-5-6-8-13)19(31)27(17)10-9-21(22,23)24/h13,25H,5-11H2,1-4H3,(H,26,30)
• InChIKey: UYTQFTNIDRCQEA-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 94.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.55
LogP ≤ 5	4.13
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-[[3-cyclopentyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate?

The IUPAC name of tert-butyl N-[[3-cyclopentyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate (CID 134367643) is tert-butyl N-[[3-cyclopentyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate.

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

The canonical SMILES for tert-butyl N-[[3-cyclopentyl-5-methyl-2,4-dioxo-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(C1CCCC1)c(=O)n2CCC(F)(F)F.

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

The InChIKey is UYTQFTNIDRCQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4O4S/c1-12-14(11-25-26-18(30)32-20(2,3)4)33-17-15(12)16(29)28(13-7-5-6-8-13)19(31)27(17)10-9-21(22,23)24/h13,25H,5-11H2,1-4H3,(H,26,30).

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

tert-butyl N-[[3-cyclopentyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate has a molecular weight of 490.55 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-cyclopentyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate is sourced from PubChem (CID 134367643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).