N-[[2-(5-tert-butyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide

C23H30FN5O6S — CID 118724070

About N-[[2-(5-tert-butyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide

N-[[2-(5-tert-butyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide (PubChem CID 118724070) has the molecular formula C23H30FN5O6S and a molecular weight of 523.59 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-6-oxo-2-(oxolan-3-yl)pyrimidine-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-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide
• PubChem CID: 118724070
• Molecular Formula: C23H30FN5O6S
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.19
• IUPAC Name: N-[[2-(5-tert-butyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide
• SMILES: Cn1c(C2CCOC2)nc(C(=O)NCc2ccc(F)cc2N2CCN(C(C)(C)C)S2(=O)=O)c(O)c1=O
• InChI: InChI=1S/C23H30FN5O6S/c1-23(2,3)29-9-8-28(36(29,33)34)17-11-16(24)6-5-14(17)12-25-21(31)18-19(30)22(32)27(4)20(26-18)15-7-10-35-13-15/h5-6,11,15,30H,7-10,12-13H2,1-4H3,(H,25,31)
• InChIKey: UDWMEZOSHUGYOG-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 134.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	1.22
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-6-oxo-2-(oxolan-3-yl)pyrimidine-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-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide (CID 118724070) is N-[[2-(5-tert-butyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-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-6-oxo-2-(oxolan-3-yl)pyrimidine-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-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide is Cn1c(C2CCOC2)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-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide?

The InChIKey is UDWMEZOSHUGYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O6S/c1-23(2,3)29-9-8-28(36(29,33)34)17-11-16(24)6-5-14(17)12-25-21(31)18-19(30)22(32)27(4)20(26-18)15-7-10-35-13-15/h5-6,11,15,30H,7-10,12-13H2,1-4H3,(H,25,31).

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-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide?

N-[[2-(5-tert-butyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide has a molecular weight of 523.59 g/mol, XLogP of 1.22, 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-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 118724070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).