5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2R)-1,4-dioxan-2-yl]ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrimidine

C25H33ClN6O5S — CID 159348581

About 5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2R)-1,4-dioxan-2-yl]ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrimidine

5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2R)-1,4-dioxan-2-yl]ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrimidine (PubChem CID 159348581) has the molecular formula C25H33ClN6O5S and a molecular weight of 565.10 g/mol. Its IUPAC name is 5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2R)-1,4-dioxan-2-yl]ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrimidine.

Molecular Properties

• Compound Name: 5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2R)-1,4-dioxan-2-yl]ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrimidine
• PubChem CID: 159348581
• Molecular Formula: C25H33ClN6O5S
• Molecular Weight: 565.10 g/mol
• Exact Mass: 564.19
• IUPAC Name: 5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2R)-1,4-dioxan-2-yl]ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrimidine
• SMILES: Cc1cccc(-c2nnc(CS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c3ncc(Cl)cn3)n2[C@H](C)[C@@H]2COCCO2)n1
• InChI: InChI=1S/C25H33ClN6O5S/c1-15(2)37-23(24-27-11-19(26)12-28-24)18(5)38(33,34)14-22-30-31-25(20-8-6-7-16(3)29-20)32(22)17(4)21-13-35-9-10-36-21/h6-8,11-12,15,17-18,21,23H,9-10,13-14H2,1-5H3/t17-,18+,21+,23-/m1/s1
• InChIKey: YDGIAWPDRARNDN-SGAADRECSA-N
• XLogP: 3.54
• TPSA: 131.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.10
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2R)-1,4-dioxan-2-yl]ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrimidine?

The IUPAC name of 5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2R)-1,4-dioxan-2-yl]ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrimidine (CID 159348581) is 5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2R)-1,4-dioxan-2-yl]ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrimidine.

What is the SMILES notation for 5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2R)-1,4-dioxan-2-yl]ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrimidine?

The canonical SMILES for 5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2R)-1,4-dioxan-2-yl]ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrimidine is Cc1cccc(-c2nnc(CS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c3ncc(Cl)cn3)n2[C@H](C)[C@@H]2COCCO2)n1.

What is the InChIKey of 5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2R)-1,4-dioxan-2-yl]ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrimidine?

The InChIKey is YDGIAWPDRARNDN-SGAADRECSA-N. The full InChI is InChI=1S/C25H33ClN6O5S/c1-15(2)37-23(24-27-11-19(26)12-28-24)18(5)38(33,34)14-22-30-31-25(20-8-6-7-16(3)29-20)32(22)17(4)21-13-35-9-10-36-21/h6-8,11-12,15,17-18,21,23H,9-10,13-14H2,1-5H3/t17-,18+,21+,23-/m1/s1.

What are the key properties of 5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2R)-1,4-dioxan-2-yl]ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrimidine?

5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2R)-1,4-dioxan-2-yl]ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrimidine has a molecular weight of 565.10 g/mol, XLogP of 3.54, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2R)-1,4-dioxan-2-yl]ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrimidine is sourced from PubChem (CID 159348581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).