2-bromo-5-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)pyridine;2-bromo-5-(1,2,3,6-tetrahydropyridin-5-yl)pyridine;2-iodopropane

C26H35Br2IN4 — CID 160905602

About 2-bromo-5-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)pyridine;2-bromo-5-(1,2,3,6-tetrahydropyridin-5-yl)pyridine;2-iodopropane

2-bromo-5-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)pyridine;2-bromo-5-(1,2,3,6-tetrahydropyridin-5-yl)pyridine;2-iodopropane (PubChem CID 160905602) has the molecular formula C26H35Br2IN4 and a molecular weight of 690.31 g/mol. Its IUPAC name is 2-bromo-5-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)pyridine;2-bromo-5-(1,2,3,6-tetrahydropyridin-5-yl)pyridine;2-iodopropane.

Molecular Properties

• Compound Name: 2-bromo-5-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)pyridine;2-bromo-5-(1,2,3,6-tetrahydropyridin-5-yl)pyridine;2-iodopropane
• PubChem CID: 160905602
• Molecular Formula: C26H35Br2IN4
• Molecular Weight: 690.31 g/mol
• Exact Mass: 688.03
• IUPAC Name: 2-bromo-5-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)pyridine;2-bromo-5-(1,2,3,6-tetrahydropyridin-5-yl)pyridine;2-iodopropane
• SMILES: Brc1ccc(C2=CCCNC2)cn1.CC(C)I.CC(C)N1CCC=C(c2ccc(Br)nc2)C1
• InChI: InChI=1S/C13H17BrN2.C10H11BrN2.C3H7I/c1-10(2)16-7-3-4-12(9-16)11-5-6-13(14)15-8-11;11-10-4-3-9(7-13-10)8-2-1-5-12-6-8;1-3(2)4/h4-6,8,10H,3,7,9H2,1-2H3;2-4,7,12H,1,5-6H2;3H,1-2H3
• InChIKey: SQCFYUKTARJBNJ-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 41.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.31
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)pyridine;2-bromo-5-(1,2,3,6-tetrahydropyridin-5-yl)pyridine;2-iodopropane?

The IUPAC name of 2-bromo-5-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)pyridine;2-bromo-5-(1,2,3,6-tetrahydropyridin-5-yl)pyridine;2-iodopropane (CID 160905602) is 2-bromo-5-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)pyridine;2-bromo-5-(1,2,3,6-tetrahydropyridin-5-yl)pyridine;2-iodopropane.

What is the SMILES notation for 2-bromo-5-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)pyridine;2-bromo-5-(1,2,3,6-tetrahydropyridin-5-yl)pyridine;2-iodopropane?

The canonical SMILES for 2-bromo-5-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)pyridine;2-bromo-5-(1,2,3,6-tetrahydropyridin-5-yl)pyridine;2-iodopropane is Brc1ccc(C2=CCCNC2)cn1.CC(C)I.CC(C)N1CCC=C(c2ccc(Br)nc2)C1.

What is the InChIKey of 2-bromo-5-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)pyridine;2-bromo-5-(1,2,3,6-tetrahydropyridin-5-yl)pyridine;2-iodopropane?

The InChIKey is SQCFYUKTARJBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2.C10H11BrN2.C3H7I/c1-10(2)16-7-3-4-12(9-16)11-5-6-13(14)15-8-11;11-10-4-3-9(7-13-10)8-2-1-5-12-6-8;1-3(2)4/h4-6,8,10H,3,7,9H2,1-2H3;2-4,7,12H,1,5-6H2;3H,1-2H3.

What are the key properties of 2-bromo-5-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)pyridine;2-bromo-5-(1,2,3,6-tetrahydropyridin-5-yl)pyridine;2-iodopropane?

2-bromo-5-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)pyridine;2-bromo-5-(1,2,3,6-tetrahydropyridin-5-yl)pyridine;2-iodopropane has a molecular weight of 690.31 g/mol, XLogP of 7.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-5-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)pyridine;2-bromo-5-(1,2,3,6-tetrahydropyridin-5-yl)pyridine;2-iodopropane is sourced from PubChem (CID 160905602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).