5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(2-methoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine

C22H26ClN5O5S — CID 159150154

About 5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(2-methoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine

5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(2-methoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine (PubChem CID 159150154) has the molecular formula C22H26ClN5O5S and a molecular weight of 508.00 g/mol. Its IUPAC name is 5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(2-methoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine.

Molecular Properties

• Compound Name: 5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(2-methoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
• PubChem CID: 159150154
• Molecular Formula: C22H26ClN5O5S
• Molecular Weight: 508.00 g/mol
• Exact Mass: 507.13
• IUPAC Name: 5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(2-methoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
• SMILES: COc1ccccc1-n1c(CS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1[C@@H]1CCCO1
• InChI: InChI=1S/C22H26ClN5O5S/c1-14(20(32-3)21-24-11-15(23)12-25-21)34(29,30)13-19-26-27-22(18-9-6-10-33-18)28(19)16-7-4-5-8-17(16)31-2/h4-5,7-8,11-12,14,18,20H,6,9-10,13H2,1-3H3/t14-,18-,20-/m0/s1
• InChIKey: KJEDQZQXHGWESF-DCPHZVHLSA-N
• XLogP: 3.26
• TPSA: 118.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.00
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(2-methoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine?

The IUPAC name of 5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(2-methoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine (CID 159150154) is 5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(2-methoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine.

What is the SMILES notation for 5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(2-methoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine?

The canonical SMILES for 5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(2-methoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine is COc1ccccc1-n1c(CS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1[C@@H]1CCCO1.

What is the InChIKey of 5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(2-methoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine?

The InChIKey is KJEDQZQXHGWESF-DCPHZVHLSA-N. The full InChI is InChI=1S/C22H26ClN5O5S/c1-14(20(32-3)21-24-11-15(23)12-25-21)34(29,30)13-19-26-27-22(18-9-6-10-33-18)28(19)16-7-4-5-8-17(16)31-2/h4-5,7-8,11-12,14,18,20H,6,9-10,13H2,1-3H3/t14-,18-,20-/m0/s1.

What are the key properties of 5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(2-methoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine?

5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(2-methoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine has a molecular weight of 508.00 g/mol, XLogP of 3.26, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(2-methoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine is sourced from PubChem (CID 159150154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).