2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-5,5-dimethyloxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrimidine

C28H39N5O6S — CID 147450124

About 2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-5,5-dimethyloxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrimidine

2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-5,5-dimethyloxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrimidine (PubChem CID 147450124) has the molecular formula C28H39N5O6S and a molecular weight of 573.72 g/mol. Its IUPAC name is 2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-5,5-dimethyloxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrimidine.

Molecular Properties

• Compound Name: 2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-5,5-dimethyloxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrimidine
• PubChem CID: 147450124
• Molecular Formula: C28H39N5O6S
• Molecular Weight: 573.72 g/mol
• Exact Mass: 573.26
• IUPAC Name: 2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-5,5-dimethyloxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrimidine
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c2ncc(C)cn2)nnc1[C@H]1COC(C)(C)C1
• InChI: InChI=1S/C28H39N5O6S/c1-17(2)39-25(26-29-13-18(3)14-30-26)19(4)40(34,35)16-23-31-32-27(20-12-28(5,6)38-15-20)33(23)24-21(36-7)10-9-11-22(24)37-8/h9-11,13-14,17,19-20,25H,12,15-16H2,1-8H3/t19-,20+,25+/m0/s1
• InChIKey: DXWYYUQIWZHXJH-WZOHSFFVSA-N
• XLogP: 4.14
• TPSA: 127.55 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.72
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-5,5-dimethyloxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrimidine?

The IUPAC name of 2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-5,5-dimethyloxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrimidine (CID 147450124) is 2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-5,5-dimethyloxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrimidine.

What is the SMILES notation for 2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-5,5-dimethyloxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrimidine?

The canonical SMILES for 2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-5,5-dimethyloxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrimidine is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c2ncc(C)cn2)nnc1[C@H]1COC(C)(C)C1.

What is the InChIKey of 2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-5,5-dimethyloxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrimidine?

The InChIKey is DXWYYUQIWZHXJH-WZOHSFFVSA-N. The full InChI is InChI=1S/C28H39N5O6S/c1-17(2)39-25(26-29-13-18(3)14-30-26)19(4)40(34,35)16-23-31-32-27(20-12-28(5,6)38-15-20)33(23)24-21(36-7)10-9-11-22(24)37-8/h9-11,13-14,17,19-20,25H,12,15-16H2,1-8H3/t19-,20+,25+/m0/s1.

What are the key properties of 2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-5,5-dimethyloxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrimidine?

2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-5,5-dimethyloxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrimidine has a molecular weight of 573.72 g/mol, XLogP of 4.14, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-5,5-dimethyloxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrimidine is sourced from PubChem (CID 147450124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).