tert-butyl-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid

C21H29F3N4O4S — CID 122574947

About tert-butyl-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid

tert-butyl-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid (PubChem CID 122574947) has the molecular formula C21H29F3N4O4S and a molecular weight of 490.55 g/mol. Its IUPAC name is tert-butyl-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid
• PubChem CID: 122574947
• Molecular Formula: C21H29F3N4O4S
• Molecular Weight: 490.55 g/mol
• Exact Mass: 490.19
• IUPAC Name: tert-butyl-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid
• SMILES: Cc1c(C=NN(C(=O)O)C(C)(C)C)sc2c1c(=O)n(CC(C)(C)C)c(=O)n2CCC(F)(F)F
• InChI: InChI=1S/C21H29F3N4O4S/c1-12-13(10-25-28(18(31)32)20(5,6)7)33-16-14(12)15(29)27(11-19(2,3)4)17(30)26(16)9-8-21(22,23)24/h10H,8-9,11H2,1-7H3,(H,31,32)
• InChIKey: ZGHQRGSMNPGVFL-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 96.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.55
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid?

The IUPAC name of tert-butyl-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid (CID 122574947) is tert-butyl-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid.

What is the SMILES notation for tert-butyl-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid?

The canonical SMILES for tert-butyl-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid is Cc1c(C=NN(C(=O)O)C(C)(C)C)sc2c1c(=O)n(CC(C)(C)C)c(=O)n2CCC(F)(F)F.

What is the InChIKey of tert-butyl-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid?

The InChIKey is ZGHQRGSMNPGVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4O4S/c1-12-13(10-25-28(18(31)32)20(5,6)7)33-16-14(12)15(29)27(11-19(2,3)4)17(30)26(16)9-8-21(22,23)24/h10H,8-9,11H2,1-7H3,(H,31,32).

What are the key properties of tert-butyl-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid?

tert-butyl-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid has a molecular weight of 490.55 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid is sourced from PubChem (CID 122574947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).