6-amino-5-[2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione

C23H29FN6O4S — CID 2478231

About 6-amino-5-[2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 2478231) has the molecular formula C23H29FN6O4S and a molecular weight of 504.59 g/mol. Its IUPAC name is 6-amino-5-[2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-5-[2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
• PubChem CID: 2478231
• Molecular Formula: C23H29FN6O4S
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.20
• IUPAC Name: 6-amino-5-[2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
• SMILES: CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
• InChI: InChI=1S/C23H29FN6O4S/c1-4-5-6-9-12-30-18(13-34-17-11-8-7-10-15(17)24)26-27-22(30)35-14-16(31)19-20(25)28(2)23(33)29(3)21(19)32/h7-8,10-11H,4-6,9,12-14,25H2,1-3H3
• InChIKey: XNDGGBFLMXBWGY-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 127.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?

The IUPAC name of 6-amino-5-[2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (CID 2478231) is 6-amino-5-[2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.

What is the SMILES notation for 6-amino-5-[2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?

The canonical SMILES for 6-amino-5-[2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O.

What is the InChIKey of 6-amino-5-[2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?

The InChIKey is XNDGGBFLMXBWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O4S/c1-4-5-6-9-12-30-18(13-34-17-11-8-7-10-15(17)24)26-27-22(30)35-14-16(31)19-20(25)28(2)23(33)29(3)21(19)32/h7-8,10-11H,4-6,9,12-14,25H2,1-3H3.

What are the key properties of 6-amino-5-[2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?

6-amino-5-[2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 504.59 g/mol, XLogP of 2.53, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 2478231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).