2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-ethoxypropyl]-5-fluoropyrimidine

C26H29FN6O5S — CID 147934307

About 2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-ethoxypropyl]-5-fluoropyrimidine

2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-ethoxypropyl]-5-fluoropyrimidine (PubChem CID 147934307) has the molecular formula C26H29FN6O5S and a molecular weight of 556.62 g/mol. Its IUPAC name is 2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-ethoxypropyl]-5-fluoropyrimidine.

Molecular Properties

• Compound Name: 2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-ethoxypropyl]-5-fluoropyrimidine
• PubChem CID: 147934307
• Molecular Formula: C26H29FN6O5S
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.19
• IUPAC Name: 2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-ethoxypropyl]-5-fluoropyrimidine
• SMILES: CCO[C@H](c1ncc(F)cn1)[C@H](C)S(=O)(=O)Cc1nnc(-c2cncc(C)c2)n1-c1c(OC)cccc1OC
• InChI: InChI=1S/C26H29FN6O5S/c1-6-38-24(25-29-13-19(27)14-30-25)17(3)39(34,35)15-22-31-32-26(18-10-16(2)11-28-12-18)33(22)23-20(36-4)8-7-9-21(23)37-5/h7-14,17,24H,6,15H2,1-5H3/t17-,24-/m0/s1
• InChIKey: IKMNEEGYXKMHKO-XDHUDOTRSA-N
• XLogP: 3.67
• TPSA: 131.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-ethoxypropyl]-5-fluoropyrimidine?

The IUPAC name of 2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-ethoxypropyl]-5-fluoropyrimidine (CID 147934307) is 2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-ethoxypropyl]-5-fluoropyrimidine.

What is the SMILES notation for 2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-ethoxypropyl]-5-fluoropyrimidine?

The canonical SMILES for 2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-ethoxypropyl]-5-fluoropyrimidine is CCO[C@H](c1ncc(F)cn1)[C@H](C)S(=O)(=O)Cc1nnc(-c2cncc(C)c2)n1-c1c(OC)cccc1OC.

What is the InChIKey of 2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-ethoxypropyl]-5-fluoropyrimidine?

The InChIKey is IKMNEEGYXKMHKO-XDHUDOTRSA-N. The full InChI is InChI=1S/C26H29FN6O5S/c1-6-38-24(25-29-13-19(27)14-30-25)17(3)39(34,35)15-22-31-32-26(18-10-16(2)11-28-12-18)33(22)23-20(36-4)8-7-9-21(23)37-5/h7-14,17,24H,6,15H2,1-5H3/t17-,24-/m0/s1.

What are the key properties of 2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-ethoxypropyl]-5-fluoropyrimidine?

2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-ethoxypropyl]-5-fluoropyrimidine has a molecular weight of 556.62 g/mol, XLogP of 3.67, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-ethoxypropyl]-5-fluoropyrimidine is sourced from PubChem (CID 147934307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).