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

C17H23F3N4O4S — CID 134305390

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

[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid (PubChem CID 134305390) has the molecular formula C17H23F3N4O4S and a molecular weight of 436.46 g/mol. Its IUPAC name is [[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid.

Molecular Properties

• Compound Name: [[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid
• PubChem CID: 134305390
• Molecular Formula: C17H23F3N4O4S
• Molecular Weight: 436.46 g/mol
• Exact Mass: 436.14
• IUPAC Name: [[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid
• SMILES: Cc1c(CNNC(=O)O)sc2c1c(=O)n(CC(C)(C)C)c(=O)n2CCC(F)(F)F
• InChI: InChI=1S/C17H23F3N4O4S/c1-9-10(7-21-22-14(26)27)29-13-11(9)12(25)24(8-16(2,3)4)15(28)23(13)6-5-17(18,19)20/h21-22H,5-8H2,1-4H3,(H,26,27)
• InChIKey: GKPCXHNLDYDRFW-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 105.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.46
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid (CID 134305390) is [[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid.

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

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

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

The InChIKey is GKPCXHNLDYDRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O4S/c1-9-10(7-21-22-14(26)27)29-13-11(9)12(25)24(8-16(2,3)4)15(28)23(13)6-5-17(18,19)20/h21-22H,5-8H2,1-4H3,(H,26,27).

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

[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid has a molecular weight of 436.46 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid is sourced from PubChem (CID 134305390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).