2-[(2R,3S)-3-[[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine;2-[(2R,3S)-3-[[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine

C48H74N10O10S2 — CID 158797844

About 2-[(2R,3S)-3-[[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine;2-[(2R,3S)-3-[[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine

2-[(2R,3S)-3-[[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine;2-[(2R,3S)-3-[[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine (PubChem CID 158797844) has the molecular formula C48H74N10O10S2 and a molecular weight of 1015.31 g/mol. Its IUPAC name is 2-[(2R,3S)-3-[[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine;2-[(2R,3S)-3-[[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine.

Molecular Properties

• Compound Name: 2-[(2R,3S)-3-[[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine;2-[(2R,3S)-3-[[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
• PubChem CID: 158797844
• Molecular Formula: C48H74N10O10S2
• Molecular Weight: 1015.31 g/mol
• Exact Mass: 1014.50
• IUPAC Name: 2-[(2R,3S)-3-[[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine;2-[(2R,3S)-3-[[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
• SMILES: CO[C@H]1CCC[C@@H](OC)C1n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1[C@@H]1CCOC1.CO[C@H]1CCC[C@@H](OC)C1n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1[C@H]1CCOC1
• InChI: InChI=1S/2C24H37N5O5S/c2*1-15-11-25-23(26-12-15)16(2)17(3)35(30,31)14-21-27-28-24(18-9-10-34-13-18)29(21)22-19(32-4)7-6-8-20(22)33-5/h2*11-12,16-20,22H,6-10,13-14H2,1-5H3/t16-,17-,18+,19-,20+,22?;16-,17-,18-,19-,20+,22?/m00/s1
• InChIKey: ITBWJFXMFLWHRI-RYDKWSBMSA-N
• XLogP: 5.48
• TPSA: 236.64 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.31
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-[[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine;2-[(2R,3S)-3-[[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine?

The IUPAC name of 2-[(2R,3S)-3-[[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine;2-[(2R,3S)-3-[[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine (CID 158797844) is 2-[(2R,3S)-3-[[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine;2-[(2R,3S)-3-[[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine.

What is the SMILES notation for 2-[(2R,3S)-3-[[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine;2-[(2R,3S)-3-[[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine?

The canonical SMILES for 2-[(2R,3S)-3-[[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine;2-[(2R,3S)-3-[[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine is CO[C@H]1CCC[C@@H](OC)C1n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1[C@@H]1CCOC1.CO[C@H]1CCC[C@@H](OC)C1n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1[C@H]1CCOC1.

What is the InChIKey of 2-[(2R,3S)-3-[[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine;2-[(2R,3S)-3-[[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine?

The InChIKey is ITBWJFXMFLWHRI-RYDKWSBMSA-N. The full InChI is InChI=1S/2C24H37N5O5S/c2*1-15-11-25-23(26-12-15)16(2)17(3)35(30,31)14-21-27-28-24(18-9-10-34-13-18)29(21)22-19(32-4)7-6-8-20(22)33-5/h2*11-12,16-20,22H,6-10,13-14H2,1-5H3/t16-,17-,18+,19-,20+,22?;16-,17-,18-,19-,20+,22?/m00/s1.

What are the key properties of 2-[(2R,3S)-3-[[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine;2-[(2R,3S)-3-[[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine?

2-[(2R,3S)-3-[[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine;2-[(2R,3S)-3-[[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine has a molecular weight of 1015.31 g/mol, XLogP of 5.48, 18 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S)-3-[[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine;2-[(2R,3S)-3-[[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine is sourced from PubChem (CID 158797844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).