2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine

C24H26FN5O5S — CID 159326921

About 2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine

2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine (PubChem CID 159326921) has the molecular formula C24H26FN5O5S and a molecular weight of 515.57 g/mol. Its IUPAC name is 2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine.

Molecular Properties

• Compound Name: 2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine
• PubChem CID: 159326921
• Molecular Formula: C24H26FN5O5S
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.16
• IUPAC Name: 2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)[C@H](C)c2ncc(F)cn2)nnc1-c1ccc(C)o1
• InChI: InChI=1S/C24H26FN5O5S/c1-14-9-10-20(35-14)24-29-28-21(30(24)22-18(33-4)7-6-8-19(22)34-5)13-36(31,32)16(3)15(2)23-26-11-17(25)12-27-23/h6-12,15-16H,13H2,1-5H3/t15-,16+/m0/s1
• InChIKey: ATZKUNWQHMMYOL-JKSUJKDBSA-N
• XLogP: 3.89
• TPSA: 122.23 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine (CID 159326921) is 2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine.

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

The canonical SMILES for 2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)[C@H](C)c2ncc(F)cn2)nnc1-c1ccc(C)o1.

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

The InChIKey is ATZKUNWQHMMYOL-JKSUJKDBSA-N. The full InChI is InChI=1S/C24H26FN5O5S/c1-14-9-10-20(35-14)24-29-28-21(30(24)22-18(33-4)7-6-8-19(22)34-5)13-36(31,32)16(3)15(2)23-26-11-17(25)12-27-23/h6-12,15-16H,13H2,1-5H3/t15-,16+/m0/s1.

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

2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine has a molecular weight of 515.57 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine is sourced from PubChem (CID 159326921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).