5-[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(1S,2S)-2-methylcyclopropyl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine

C21H26ClN7O5S — CID 158175286

About 5-[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(1S,2S)-2-methylcyclopropyl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine

5-[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(1S,2S)-2-methylcyclopropyl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine (PubChem CID 158175286) has the molecular formula C21H26ClN7O5S and a molecular weight of 524.00 g/mol. Its IUPAC name is 5-[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(1S,2S)-2-methylcyclopropyl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine.

Molecular Properties

• Compound Name: 5-[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(1S,2S)-2-methylcyclopropyl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
• PubChem CID: 158175286
• Molecular Formula: C21H26ClN7O5S
• Molecular Weight: 524.00 g/mol
• Exact Mass: 523.14
• IUPAC Name: 5-[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(1S,2S)-2-methylcyclopropyl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
• SMILES: COc1ncnc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1[C@H]1C[C@@H]1C
• InChI: InChI=1S/C21H26ClN7O5S/c1-11-6-14(11)19-28-27-15(29(19)16-20(33-4)25-10-26-21(16)34-5)9-35(30,31)12(2)17(32-3)18-23-7-13(22)8-24-18/h7-8,10-12,14,17H,6,9H2,1-5H3/t11-,12-,14-,17-/m0/s1
• InChIKey: FJTXGKRHGPKUQR-GWIFVGGISA-N
• XLogP: 2.33
• TPSA: 144.10 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.00
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(1S,2S)-2-methylcyclopropyl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine?

The IUPAC name of 5-[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(1S,2S)-2-methylcyclopropyl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine (CID 158175286) is 5-[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(1S,2S)-2-methylcyclopropyl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine.

What is the SMILES notation for 5-[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(1S,2S)-2-methylcyclopropyl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine?

The canonical SMILES for 5-[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(1S,2S)-2-methylcyclopropyl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine is COc1ncnc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1[C@H]1C[C@@H]1C.

What is the InChIKey of 5-[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(1S,2S)-2-methylcyclopropyl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine?

The InChIKey is FJTXGKRHGPKUQR-GWIFVGGISA-N. The full InChI is InChI=1S/C21H26ClN7O5S/c1-11-6-14(11)19-28-27-15(29(19)16-20(33-4)25-10-26-21(16)34-5)9-35(30,31)12(2)17(32-3)18-23-7-13(22)8-24-18/h7-8,10-12,14,17H,6,9H2,1-5H3/t11-,12-,14-,17-/m0/s1.

What are the key properties of 5-[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(1S,2S)-2-methylcyclopropyl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine?

5-[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(1S,2S)-2-methylcyclopropyl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine has a molecular weight of 524.00 g/mol, XLogP of 2.33, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(1S,2S)-2-methylcyclopropyl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine is sourced from PubChem (CID 158175286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).