5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2S)-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

C50H66Cl2N12O10S2 — CID 159348579

About 5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2S)-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

5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2S)-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 159348579) has the molecular formula C50H66Cl2N12O10S2 and a molecular weight of 1130.19 g/mol. Its IUPAC name is 5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2S)-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.

Molecular Properties

• Compound Name: 5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2S)-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: 159348579
• Molecular Formula: C50H66Cl2N12O10S2
• Molecular Weight: 1130.19 g/mol
• Exact Mass: 1128.38
• IUPAC Name: 5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2S)-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
• 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.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/2C25H33ClN6O5S/c2*1-15(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/h2*6-8,11-12,15,17-18,21,23H,9-10,13-14H2,1-5H3/t17-,18+,21+,23-;17-,18+,21-,23-/m11/s1
• InChIKey: LHARLHITWUQLOP-OLYVUIHJSA-N
• XLogP: 7.08
• TPSA: 262.42 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1130.19
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2S)-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?

The IUPAC name of 5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2S)-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 (CID 159348579) is 5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2S)-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.

What is the SMILES notation for 5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2S)-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?

The canonical SMILES for 5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2S)-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 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.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-[(2S)-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?

The InChIKey is LHARLHITWUQLOP-OLYVUIHJSA-N. The full InChI is InChI=1S/2C25H33ClN6O5S/c2*1-15(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/h2*6-8,11-12,15,17-18,21,23H,9-10,13-14H2,1-5H3/t17-,18+,21+,23-;17-,18+,21-,23-/m11/s1.

What are the key properties of 5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2S)-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?

5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2S)-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 1130.19 g/mol, XLogP of 7.08, 20 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2S)-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 is sourced from PubChem (CID 159348579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).