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

C19H27F3N4O4S — CID 122575471

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

tert-butyl-[[5-methyl-2,4-dioxo-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid (PubChem CID 122575471) has the molecular formula C19H27F3N4O4S and a molecular weight of 464.51 g/mol. Its IUPAC name is tert-butyl-[[5-methyl-2,4-dioxo-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[[5-methyl-2,4-dioxo-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid
• PubChem CID: 122575471
• Molecular Formula: C19H27F3N4O4S
• Molecular Weight: 464.51 g/mol
• Exact Mass: 464.17
• IUPAC Name: tert-butyl-[[5-methyl-2,4-dioxo-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid
• SMILES: Cc1c(CNN(C(=O)O)C(C)(C)C)sc2c1c(=O)n(C(C)C)c(=O)n2CCC(F)(F)F
• InChI: InChI=1S/C19H27F3N4O4S/c1-10(2)25-14(27)13-11(3)12(9-23-26(17(29)30)18(4,5)6)31-15(13)24(16(25)28)8-7-19(20,21)22/h10,23H,7-9H2,1-6H3,(H,29,30)
• InChIKey: STLHJPCWMLPNBO-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 96.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.51
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
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 tert-butyl-[[5-methyl-2,4-dioxo-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid?

The IUPAC name of tert-butyl-[[5-methyl-2,4-dioxo-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid (CID 122575471) is tert-butyl-[[5-methyl-2,4-dioxo-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid.

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

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

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

The InChIKey is STLHJPCWMLPNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O4S/c1-10(2)25-14(27)13-11(3)12(9-23-26(17(29)30)18(4,5)6)31-15(13)24(16(25)28)8-7-19(20,21)22/h10,23H,7-9H2,1-6H3,(H,29,30).

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

tert-butyl-[[5-methyl-2,4-dioxo-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid has a molecular weight of 464.51 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[5-methyl-2,4-dioxo-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid is sourced from PubChem (CID 122575471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).