5-[3-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine

C21H22FN7O5S — CID 159881620

About 5-[3-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine

5-[3-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine (PubChem CID 159881620) has the molecular formula C21H22FN7O5S and a molecular weight of 503.52 g/mol. Its IUPAC name is 5-[3-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine.

Molecular Properties

• Compound Name: 5-[3-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
• PubChem CID: 159881620
• Molecular Formula: C21H22FN7O5S
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.14
• IUPAC Name: 5-[3-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
• SMILES: COc1ncnc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)Cc2ncc(F)cn2)nnc1-c1ccc(C)o1
• InChI: InChI=1S/C21H22FN7O5S/c1-12-5-6-15(34-12)19-28-27-17(29(19)18-20(32-3)25-11-26-21(18)33-4)10-35(30,31)13(2)7-16-23-8-14(22)9-24-16/h5-6,8-9,11,13H,7,10H2,1-4H3/t13-/m0/s1
• InChIKey: OXCXYTSDZNYNLN-ZDUSSCGKSA-N
• XLogP: 2.12
• TPSA: 148.01 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine?

The IUPAC name of 5-[3-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine (CID 159881620) is 5-[3-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine.

What is the SMILES notation for 5-[3-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine?

The canonical SMILES for 5-[3-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine is COc1ncnc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)Cc2ncc(F)cn2)nnc1-c1ccc(C)o1.

What is the InChIKey of 5-[3-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine?

The InChIKey is OXCXYTSDZNYNLN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22FN7O5S/c1-12-5-6-15(34-12)19-28-27-17(29(19)18-20(32-3)25-11-26-21(18)33-4)10-35(30,31)13(2)7-16-23-8-14(22)9-24-16/h5-6,8-9,11,13H,7,10H2,1-4H3/t13-/m0/s1.

What are the key properties of 5-[3-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine?

5-[3-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine has a molecular weight of 503.52 g/mol, XLogP of 2.12, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine is sourced from PubChem (CID 159881620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).