5-methoxy-2-[(2R,3S)-3-[[4-(2-methoxyethyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine

C21H28N6O5S — CID 159454570

About 5-methoxy-2-[(2R,3S)-3-[[4-(2-methoxyethyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine

5-methoxy-2-[(2R,3S)-3-[[4-(2-methoxyethyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine (PubChem CID 159454570) has the molecular formula C21H28N6O5S and a molecular weight of 476.56 g/mol. Its IUPAC name is 5-methoxy-2-[(2R,3S)-3-[[4-(2-methoxyethyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine.

Molecular Properties

• Compound Name: 5-methoxy-2-[(2R,3S)-3-[[4-(2-methoxyethyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
• PubChem CID: 159454570
• Molecular Formula: C21H28N6O5S
• Molecular Weight: 476.56 g/mol
• Exact Mass: 476.18
• IUPAC Name: 5-methoxy-2-[(2R,3S)-3-[[4-(2-methoxyethyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
• SMILES: COCCn1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(OC)cn2)nnc1-c1cccc(OC)n1
• InChI: InChI=1S/C21H28N6O5S/c1-14(20-22-11-16(31-4)12-23-20)15(2)33(28,29)13-18-25-26-21(27(18)9-10-30-3)17-7-6-8-19(24-17)32-5/h6-8,11-12,14-15H,9-10,13H2,1-5H3/t14-,15-/m0/s1
• InChIKey: LTUNWOBWOHXKEP-GJZGRUSLSA-N
• XLogP: 1.90
• TPSA: 131.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.56
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(2R,3S)-3-[[4-(2-methoxyethyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine?

The IUPAC name of 5-methoxy-2-[(2R,3S)-3-[[4-(2-methoxyethyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine (CID 159454570) is 5-methoxy-2-[(2R,3S)-3-[[4-(2-methoxyethyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine.

What is the SMILES notation for 5-methoxy-2-[(2R,3S)-3-[[4-(2-methoxyethyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine?

The canonical SMILES for 5-methoxy-2-[(2R,3S)-3-[[4-(2-methoxyethyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine is COCCn1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(OC)cn2)nnc1-c1cccc(OC)n1.

What is the InChIKey of 5-methoxy-2-[(2R,3S)-3-[[4-(2-methoxyethyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine?

The InChIKey is LTUNWOBWOHXKEP-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H28N6O5S/c1-14(20-22-11-16(31-4)12-23-20)15(2)33(28,29)13-18-25-26-21(27(18)9-10-30-3)17-7-6-8-19(24-17)32-5/h6-8,11-12,14-15H,9-10,13H2,1-5H3/t14-,15-/m0/s1.

What are the key properties of 5-methoxy-2-[(2R,3S)-3-[[4-(2-methoxyethyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine?

5-methoxy-2-[(2R,3S)-3-[[4-(2-methoxyethyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine has a molecular weight of 476.56 g/mol, XLogP of 1.90, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-2-[(2R,3S)-3-[[4-(2-methoxyethyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine is sourced from PubChem (CID 159454570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).