2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1,2,4-thiadiazole;ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine

C₅₈H₉₃N₁₇O₃S₂ — CID 158612962

About 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1,2,4-thiadiazole;ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine

2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1,2,4-thiadiazole;ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine (PubChem CID 158612962) has the molecular formula C₅₈H₉₃N₁₇O₃S₂ and a molecular weight of 1140.63 g/mol. Its IUPAC name is 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1,2,4-thiadiazole;ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine.

Molecular Properties

• Compound Name: 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1,2,4-thiadiazole;ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine
• PubChem CID: 158612962
• Molecular Formula: C₅₈H₉₃N₁₇O₃S₂
• Molecular Weight: 1140.63 g/mol
• Exact Mass: 1139.71
• IUPAC Name: 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1,2,4-thiadiazole;ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine
• SMILES: CC.CC.CC.CC.CC.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1cnccn1.Cc1ncccn1.Cc1nnc(C)o1.Cc1nnc(C)s1.Cc1noc(C)n1.Cc1noc(C)n1.Cc1nsc(C)n1
• InChI: InChI=1S/3C6H7N.2C5H6N2.3C4H6N2O.2C4H6N2S.5C2H6/c1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-4-6-2-3-7-5;1-5-6-3-2-4-7-5;1-3-5-6-4(2)7-3;2*1-3-5-4(2)7-6-3;1-3-5-6-4(2)7-3;1-3-5-4(2)7-6-3;5*1-2/h3*2-5H,1H3;2*2-4H,1H3;5*1-2H3;5*1-2H3
• InChIKey: HXBDCXVQZCNHGC-UHFFFAOYSA-N
• XLogP: 15.24
• TPSA: 258.55 Ų
• H-Bond Acceptors: 22
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1140.63
LogP ≤ 5	15.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1,2,4-thiadiazole;ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine?

The IUPAC name of 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1,2,4-thiadiazole;ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine (CID 158612962) is 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1,2,4-thiadiazole;ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine.

What is the SMILES notation for 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1,2,4-thiadiazole;ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine?

The canonical SMILES for 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1,2,4-thiadiazole;ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine is CC.CC.CC.CC.CC.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1cnccn1.Cc1ncccn1.Cc1nnc(C)o1.Cc1nnc(C)s1.Cc1noc(C)n1.Cc1noc(C)n1.Cc1nsc(C)n1.

What is the InChIKey of 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1,2,4-thiadiazole;ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine?

The InChIKey is HXBDCXVQZCNHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H7N.2C5H6N2.3C4H6N2O.2C4H6N2S.5C2H6/c1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-4-6-2-3-7-5;1-5-6-3-2-4-7-5;1-3-5-6-4(2)7-3;2*1-3-5-4(2)7-6-3;1-3-5-6-4(2)7-3;1-3-5-4(2)7-6-3;5*1-2/h3*2-5H,1H3;2*2-4H,1H3;5*1-2H3;5*1-2H3.

What are the key properties of 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1,2,4-thiadiazole;ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine?

2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1,2,4-thiadiazole;ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine has a molecular weight of 1140.63 g/mol, XLogP of 15.24, 0 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1,2,4-thiadiazole;ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine is sourced from PubChem (CID 158612962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158612962 — identifiers, structure, computed properties (public domain)

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