6-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione

C25H30FN5O3S — CID 24576300

About 6-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione

6-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 24576300) has the molecular formula C25H30FN5O3S and a molecular weight of 499.61 g/mol. Its IUPAC name is 6-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
• PubChem CID: 24576300
• Molecular Formula: C25H30FN5O3S
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.21
• IUPAC Name: 6-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
• SMILES: CC(C1CC2CCC1C2)n1c(COc2ccccc2F)nnc1SCc1cc(=O)n(C)c(=O)n1C
• InChI: InChI=1S/C25H30FN5O3S/c1-15(19-11-16-8-9-17(19)10-16)31-22(13-34-21-7-5-4-6-20(21)26)27-28-24(31)35-14-18-12-23(32)30(3)25(33)29(18)2/h4-7,12,15-17,19H,8-11,13-14H2,1-3H3
• InChIKey: GRJKCLQMPPIITO-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 83.94 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione?

The IUPAC name of 6-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione (CID 24576300) is 6-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione.

What is the SMILES notation for 6-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione?

The canonical SMILES for 6-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione is CC(C1CC2CCC1C2)n1c(COc2ccccc2F)nnc1SCc1cc(=O)n(C)c(=O)n1C.

What is the InChIKey of 6-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione?

The InChIKey is GRJKCLQMPPIITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O3S/c1-15(19-11-16-8-9-17(19)10-16)31-22(13-34-21-7-5-4-6-20(21)26)27-28-24(31)35-14-18-12-23(32)30(3)25(33)29(18)2/h4-7,12,15-17,19H,8-11,13-14H2,1-3H3.

What are the key properties of 6-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione?

6-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 499.61 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 24576300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).