N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[2-(2-hydroxyethoxy)ethyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfinamide

C20H27FN8O5S — CID 155052406

About N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[2-(2-hydroxyethoxy)ethyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfinamide

N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[2-(2-hydroxyethoxy)ethyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfinamide (PubChem CID 155052406) has the molecular formula C20H27FN8O5S and a molecular weight of 510.55 g/mol. Its IUPAC name is N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[2-(2-hydroxyethoxy)ethyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfinamide.

Molecular Properties

• Compound Name: N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[2-(2-hydroxyethoxy)ethyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfinamide
• PubChem CID: 155052406
• Molecular Formula: C20H27FN8O5S
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.18
• IUPAC Name: N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[2-(2-hydroxyethoxy)ethyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfinamide
• SMILES: COc1ncnc(OC)c1-n1c(CCOCCO)nnc1NS(=O)C(C)C(C)c1ncc(F)cn1
• InChI: InChI=1S/C20H27FN8O5S/c1-12(17-22-9-14(21)10-23-17)13(2)35(31)28-20-27-26-15(5-7-34-8-6-30)29(20)16-18(32-3)24-11-25-19(16)33-4/h9-13,30H,5-8H2,1-4H3,(H,27,28)
• InChIKey: WKSAZIUUVDNKBO-UHFFFAOYSA-N
• XLogP: 0.82
• TPSA: 159.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[2-(2-hydroxyethoxy)ethyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfinamide?

The IUPAC name of N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[2-(2-hydroxyethoxy)ethyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfinamide (CID 155052406) is N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[2-(2-hydroxyethoxy)ethyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfinamide.

What is the SMILES notation for N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[2-(2-hydroxyethoxy)ethyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfinamide?

The canonical SMILES for N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[2-(2-hydroxyethoxy)ethyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfinamide is COc1ncnc(OC)c1-n1c(CCOCCO)nnc1NS(=O)C(C)C(C)c1ncc(F)cn1.

What is the InChIKey of N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[2-(2-hydroxyethoxy)ethyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfinamide?

The InChIKey is WKSAZIUUVDNKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN8O5S/c1-12(17-22-9-14(21)10-23-17)13(2)35(31)28-20-27-26-15(5-7-34-8-6-30)29(20)16-18(32-3)24-11-25-19(16)33-4/h9-13,30H,5-8H2,1-4H3,(H,27,28).

What are the key properties of N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[2-(2-hydroxyethoxy)ethyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfinamide?

N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[2-(2-hydroxyethoxy)ethyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfinamide has a molecular weight of 510.55 g/mol, XLogP of 0.82, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[2-(2-hydroxyethoxy)ethyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfinamide is sourced from PubChem (CID 155052406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).