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

C22H30F3N5O5S — CID 134367444

About tert-butyl N-[carbamoyl-[[3-(1-ethylcyclopropyl)-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-(1-ethylcyclopropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate (PubChem CID 134367444) has the molecular formula C22H30F3N5O5S and a molecular weight of 533.57 g/mol. Its IUPAC name is tert-butyl N-[carbamoyl-[[3-(1-ethylcyclopropyl)-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-(1-ethylcyclopropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate
• PubChem CID: 134367444
• Molecular Formula: C22H30F3N5O5S
• Molecular Weight: 533.57 g/mol
• Exact Mass: 533.19
• IUPAC Name: tert-butyl N-[carbamoyl-[[3-(1-ethylcyclopropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate
• SMILES: CCC1(n2c(=O)c3c(C)c(CN(NC(=O)OC(C)(C)C)C(N)=O)sc3n(CCC(F)(F)F)c2=O)CC1
• InChI: InChI=1S/C22H30F3N5O5S/c1-6-21(7-8-21)30-15(31)14-12(2)13(11-29(17(26)32)27-18(33)35-20(3,4)5)36-16(14)28(19(30)34)10-9-22(23,24)25/h6-11H2,1-5H3,(H2,26,32)(H,27,33)
• InChIKey: UOCZOVNFPNJUFD-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 128.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.57
LogP ≤ 5	3.71
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-(1-ethylcyclopropyl)-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-(1-ethylcyclopropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate (CID 134367444) is tert-butyl N-[carbamoyl-[[3-(1-ethylcyclopropyl)-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-(1-ethylcyclopropyl)-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-(1-ethylcyclopropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate is CCC1(n2c(=O)c3c(C)c(CN(NC(=O)OC(C)(C)C)C(N)=O)sc3n(CCC(F)(F)F)c2=O)CC1.

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

The InChIKey is UOCZOVNFPNJUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N5O5S/c1-6-21(7-8-21)30-15(31)14-12(2)13(11-29(17(26)32)27-18(33)35-20(3,4)5)36-16(14)28(19(30)34)10-9-22(23,24)25/h6-11H2,1-5H3,(H2,26,32)(H,27,33).

What are the key properties of tert-butyl N-[carbamoyl-[[3-(1-ethylcyclopropyl)-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-(1-ethylcyclopropyl)-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 533.57 g/mol, XLogP of 3.71, 6 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-(1-ethylcyclopropyl)-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 134367444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).