2-tert-butylpyrazine;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;cumene;ethane;3-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine

C81H141N11 — CID 161423252

About 2-tert-butylpyrazine;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;cumene;ethane;3-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine

2-tert-butylpyrazine;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;cumene;ethane;3-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine (PubChem CID 161423252) has the molecular formula C81H141N11 and a molecular weight of 1269.10 g/mol. Its IUPAC name is 2-tert-butylpyrazine;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;cumene;ethane;3-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine.

Molecular Properties

• Compound Name: 2-tert-butylpyrazine;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;cumene;ethane;3-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine
• PubChem CID: 161423252
• Molecular Formula: C81H141N11
• Molecular Weight: 1269.10 g/mol
• Exact Mass: 1268.14
• IUPAC Name: 2-tert-butylpyrazine;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;cumene;ethane;3-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1ccccn1.CC(C)(C)c1ccncn1.CC(C)(C)c1cnccn1.CC(C)(C)c1ncccn1.CC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)c1cccnn1.CC(C)c1ccncc1
• InChI: InChI=1S/C9H13N.C9H12.3C8H12N2.2C8H11N.C7H10N2.8C2H6/c1-9(2,3)8-6-4-5-7-10-8;1-8(2)9-6-4-3-5-7-9;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-4-5-9-6-10-7;1-8(2,3)7-9-5-4-6-10-7;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-6(2)7-4-3-5-8-9-7;8*1-2/h4-7H,1-3H3;3-8H,1-2H3;3*4-6H,1-3H3;2*3-7H,1-2H3;3-6H,1-2H3;8*1-2H3
• InChIKey: VXAASFFKWKYPPP-UHFFFAOYSA-N
• XLogP: 24.73
• TPSA: 141.79 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1269.10
LogP ≤ 5	24.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylpyrazine;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;cumene;ethane;3-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine?

The IUPAC name of 2-tert-butylpyrazine;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;cumene;ethane;3-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine (CID 161423252) is 2-tert-butylpyrazine;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;cumene;ethane;3-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine.

What is the SMILES notation for 2-tert-butylpyrazine;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;cumene;ethane;3-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine?

The canonical SMILES for 2-tert-butylpyrazine;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;cumene;ethane;3-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine is CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1ccccn1.CC(C)(C)c1ccncn1.CC(C)(C)c1cnccn1.CC(C)(C)c1ncccn1.CC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)c1cccnn1.CC(C)c1ccncc1.

What is the InChIKey of 2-tert-butylpyrazine;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;cumene;ethane;3-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine?

The InChIKey is VXAASFFKWKYPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.C9H12.3C8H12N2.2C8H11N.C7H10N2.8C2H6/c1-9(2,3)8-6-4-5-7-10-8;1-8(2)9-6-4-3-5-7-9;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-4-5-9-6-10-7;1-8(2,3)7-9-5-4-6-10-7;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-6(2)7-4-3-5-8-9-7;8*1-2/h4-7H,1-3H3;3-8H,1-2H3;3*4-6H,1-3H3;2*3-7H,1-2H3;3-6H,1-2H3;8*1-2H3.

What are the key properties of 2-tert-butylpyrazine;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;cumene;ethane;3-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine?

2-tert-butylpyrazine;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;cumene;ethane;3-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine has a molecular weight of 1269.10 g/mol, XLogP of 24.73, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butylpyrazine;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;cumene;ethane;3-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine is sourced from PubChem (CID 161423252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).