2-[(1S,2S)-1-ethoxy-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-methylpyrimidine

C27H32N6O4S — CID 149466450

About 2-[(1S,2S)-1-ethoxy-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-methylpyrimidine

2-[(1S,2S)-1-ethoxy-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-methylpyrimidine (PubChem CID 149466450) has the molecular formula C27H32N6O4S and a molecular weight of 536.66 g/mol. Its IUPAC name is 2-[(1S,2S)-1-ethoxy-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-methylpyrimidine.

Molecular Properties

• Compound Name: 2-[(1S,2S)-1-ethoxy-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-methylpyrimidine
• PubChem CID: 149466450
• Molecular Formula: C27H32N6O4S
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.22
• IUPAC Name: 2-[(1S,2S)-1-ethoxy-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-methylpyrimidine
• SMILES: CCO[C@@H](c1ncc(C)cn1)[C@H](C)S(=O)(=O)Cc1nnc(-c2cncc(C)c2)n1-c1c(C)cccc1OC
• InChI: InChI=1S/C27H32N6O4S/c1-7-37-25(26-29-13-18(3)14-30-26)20(5)38(34,35)16-23-31-32-27(21-11-17(2)12-28-15-21)33(23)24-19(4)9-8-10-22(24)36-6/h8-15,20,25H,7,16H2,1-6H3/t20-,25+/m0/s1
• InChIKey: ZAMZDFDIMHSHIP-NBGIEHNGSA-N
• XLogP: 4.13
• TPSA: 121.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-1-ethoxy-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-methylpyrimidine?

The IUPAC name of 2-[(1S,2S)-1-ethoxy-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-methylpyrimidine (CID 149466450) is 2-[(1S,2S)-1-ethoxy-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-methylpyrimidine.

What is the SMILES notation for 2-[(1S,2S)-1-ethoxy-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-methylpyrimidine?

The canonical SMILES for 2-[(1S,2S)-1-ethoxy-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-methylpyrimidine is CCO[C@@H](c1ncc(C)cn1)[C@H](C)S(=O)(=O)Cc1nnc(-c2cncc(C)c2)n1-c1c(C)cccc1OC.

What is the InChIKey of 2-[(1S,2S)-1-ethoxy-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-methylpyrimidine?

The InChIKey is ZAMZDFDIMHSHIP-NBGIEHNGSA-N. The full InChI is InChI=1S/C27H32N6O4S/c1-7-37-25(26-29-13-18(3)14-30-26)20(5)38(34,35)16-23-31-32-27(21-11-17(2)12-28-15-21)33(23)24-19(4)9-8-10-22(24)36-6/h8-15,20,25H,7,16H2,1-6H3/t20-,25+/m0/s1.

What are the key properties of 2-[(1S,2S)-1-ethoxy-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-methylpyrimidine?

2-[(1S,2S)-1-ethoxy-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-methylpyrimidine has a molecular weight of 536.66 g/mol, XLogP of 4.13, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S)-1-ethoxy-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-methylpyrimidine is sourced from PubChem (CID 149466450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).