cumene;methane;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine

C44H74N6 — CID 161373838

About cumene;methane;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine

cumene;methane;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine (PubChem CID 161373838) has the molecular formula C44H74N6 and a molecular weight of 687.12 g/mol. Its IUPAC name is cumene;methane;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine.

Molecular Properties

• Compound Name: cumene;methane;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine
• PubChem CID: 161373838
• Molecular Formula: C44H74N6
• Molecular Weight: 687.12 g/mol
• Exact Mass: 686.60
• IUPAC Name: cumene;methane;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine
• SMILES: C.C.C.C.C.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccncn1.CC(C)c1ncccn1
• InChI: InChI=1S/C9H12.2C8H11N.2C7H10N2.5CH4/c1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-4-8-5-9-7;1-6(2)7-8-4-3-5-9-7;;;;;/h3-8H,1-2H3;2*3-7H,1-2H3;2*3-6H,1-2H3;5*1H4
• InChIKey: VQUXVRIVXIPZHW-UHFFFAOYSA-N
• XLogP: 13.60
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.12
LogP ≤ 5	13.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cumene;methane;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine?

The IUPAC name of cumene;methane;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine (CID 161373838) is cumene;methane;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine.

What is the SMILES notation for cumene;methane;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine?

The canonical SMILES for cumene;methane;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine is C.C.C.C.C.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccncn1.CC(C)c1ncccn1.

What is the InChIKey of cumene;methane;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine?

The InChIKey is VQUXVRIVXIPZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.2C8H11N.2C7H10N2.5CH4/c1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-4-8-5-9-7;1-6(2)7-8-4-3-5-9-7;;;;;/h3-8H,1-2H3;2*3-7H,1-2H3;2*3-6H,1-2H3;5*1H4.

What are the key properties of cumene;methane;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine?

cumene;methane;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine has a molecular weight of 687.12 g/mol, XLogP of 13.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cumene;methane;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine is sourced from PubChem (CID 161373838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).