N-[[2-(5-tert-butyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide

C24H32FN5O6S — CID 118724072

About N-[[2-(5-tert-butyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide

N-[[2-(5-tert-butyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 118724072) has the molecular formula C24H32FN5O6S and a molecular weight of 537.61 g/mol. Its IUPAC name is N-[[2-(5-tert-butyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(5-tert-butyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide
• PubChem CID: 118724072
• Molecular Formula: C24H32FN5O6S
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.21
• IUPAC Name: N-[[2-(5-tert-butyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide
• SMILES: Cn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2N2CCN(C(C)(C)C)S2(=O)=O)c(O)c1=O
• InChI: InChI=1S/C24H32FN5O6S/c1-24(2,3)30-10-9-29(37(30,34)35)18-13-17(25)6-5-16(18)14-26-22(32)19-20(31)23(33)28(4)21(27-19)15-7-11-36-12-8-15/h5-6,13,15,31H,7-12,14H2,1-4H3,(H,26,32)
• InChIKey: XESKIKFUQNEPGO-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 134.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[2-(5-tert-butyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide?

The IUPAC name of N-[[2-(5-tert-butyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide (CID 118724072) is N-[[2-(5-tert-butyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide.

What is the SMILES notation for N-[[2-(5-tert-butyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide?

The canonical SMILES for N-[[2-(5-tert-butyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide is Cn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2N2CCN(C(C)(C)C)S2(=O)=O)c(O)c1=O.

What is the InChIKey of N-[[2-(5-tert-butyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide?

The InChIKey is XESKIKFUQNEPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O6S/c1-24(2,3)30-10-9-29(37(30,34)35)18-13-17(25)6-5-16(18)14-26-22(32)19-20(31)23(33)28(4)21(27-19)15-7-11-36-12-8-15/h5-6,13,15,31H,7-12,14H2,1-4H3,(H,26,32).

What are the key properties of N-[[2-(5-tert-butyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide?

N-[[2-(5-tert-butyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 537.61 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(5-tert-butyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 118724072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).