1-(tert-butylamino)-1-[[3-cyclopropyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidin-6-yl]methyl]urea

C19H26F3N5O4S — CID 150700700

About 1-(tert-butylamino)-1-[[3-cyclopropyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidin-6-yl]methyl]urea

1-(tert-butylamino)-1-[[3-cyclopropyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidin-6-yl]methyl]urea (PubChem CID 150700700) has the molecular formula C19H26F3N5O4S and a molecular weight of 477.51 g/mol. Its IUPAC name is 1-(tert-butylamino)-1-[[3-cyclopropyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidin-6-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-(tert-butylamino)-1-[[3-cyclopropyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidin-6-yl]methyl]urea
• PubChem CID: 150700700
• Molecular Formula: C19H26F3N5O4S
• Molecular Weight: 477.51 g/mol
• Exact Mass: 477.17
• IUPAC Name: 1-(tert-butylamino)-1-[[3-cyclopropyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidin-6-yl]methyl]urea
• SMILES: Cc1c(CN(NC(C)(C)C)C(N)=O)sc2c1c(=O)n(C1CC1)c(=O)n2CCOC(F)(F)F
• InChI: InChI=1S/C19H26F3N5O4S/c1-10-12(9-26(16(23)29)24-18(2,3)4)32-15-13(10)14(28)27(11-5-6-11)17(30)25(15)7-8-31-19(20,21)22/h11,24H,5-9H2,1-4H3,(H2,23,29)
• InChIKey: JLURDASZGUYMEO-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 111.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.51
LogP ≤ 5	2.59
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 1-(tert-butylamino)-1-[[3-cyclopropyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidin-6-yl]methyl]urea?

The IUPAC name of 1-(tert-butylamino)-1-[[3-cyclopropyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidin-6-yl]methyl]urea (CID 150700700) is 1-(tert-butylamino)-1-[[3-cyclopropyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidin-6-yl]methyl]urea.

What is the SMILES notation for 1-(tert-butylamino)-1-[[3-cyclopropyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidin-6-yl]methyl]urea?

The canonical SMILES for 1-(tert-butylamino)-1-[[3-cyclopropyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidin-6-yl]methyl]urea is Cc1c(CN(NC(C)(C)C)C(N)=O)sc2c1c(=O)n(C1CC1)c(=O)n2CCOC(F)(F)F.

What is the InChIKey of 1-(tert-butylamino)-1-[[3-cyclopropyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidin-6-yl]methyl]urea?

The InChIKey is JLURDASZGUYMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N5O4S/c1-10-12(9-26(16(23)29)24-18(2,3)4)32-15-13(10)14(28)27(11-5-6-11)17(30)25(15)7-8-31-19(20,21)22/h11,24H,5-9H2,1-4H3,(H2,23,29).

What are the key properties of 1-(tert-butylamino)-1-[[3-cyclopropyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidin-6-yl]methyl]urea?

1-(tert-butylamino)-1-[[3-cyclopropyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidin-6-yl]methyl]urea has a molecular weight of 477.51 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(tert-butylamino)-1-[[3-cyclopropyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidin-6-yl]methyl]urea is sourced from PubChem (CID 150700700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).