4-amino-6-[4-[1-(4-chlorophenyl)-4-(5-ethyl-4-tricyclo[2.1.1.01,3]hexanyl)butyl]piperidin-1-yl]pyrimidine-5-carboximidoyl bromide

C28H35BrClN5 — CID 143255886

About 4-amino-6-[4-[1-(4-chlorophenyl)-4-(5-ethyl-4-tricyclo[2.1.1.01,3]hexanyl)butyl]piperidin-1-yl]pyrimidine-5-carboximidoyl bromide

4-amino-6-[4-[1-(4-chlorophenyl)-4-(5-ethyl-4-tricyclo[2.1.1.01,3]hexanyl)butyl]piperidin-1-yl]pyrimidine-5-carboximidoyl bromide (PubChem CID 143255886) has the molecular formula C28H35BrClN5 and a molecular weight of 556.98 g/mol. Its IUPAC name is 4-amino-6-[4-[1-(4-chlorophenyl)-4-(5-ethyl-4-tricyclo[2.1.1.01,3]hexanyl)butyl]piperidin-1-yl]pyrimidine-5-carboximidoyl bromide.

Molecular Properties

• Compound Name: 4-amino-6-[4-[1-(4-chlorophenyl)-4-(5-ethyl-4-tricyclo[2.1.1.01,3]hexanyl)butyl]piperidin-1-yl]pyrimidine-5-carboximidoyl bromide
• PubChem CID: 143255886
• Molecular Formula: C28H35BrClN5
• Molecular Weight: 556.98 g/mol
• Exact Mass: 555.18
• IUPAC Name: 4-amino-6-[4-[1-(4-chlorophenyl)-4-(5-ethyl-4-tricyclo[2.1.1.01,3]hexanyl)butyl]piperidin-1-yl]pyrimidine-5-carboximidoyl bromide
• SMILES: [H]/N=C(\Br)c1c(N)ncnc1N1CCC(C(CCCC23CC4(CC24)C3CC)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C28H35BrClN5/c1-2-21-27(15-28(21)14-22(27)28)11-3-4-20(17-5-7-19(30)8-6-17)18-9-12-35(13-10-18)26-23(24(29)31)25(32)33-16-34-26/h5-8,16,18,20-22,31H,2-4,9-15H2,1H3,(H2,32,33,34)/b31-24-
• InChIKey: HLYFMXGJYDDMRB-QLTSDVKISA-N
• XLogP: 7.04
• TPSA: 78.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.98
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[4-[1-(4-chlorophenyl)-4-(5-ethyl-4-tricyclo[2.1.1.01,3]hexanyl)butyl]piperidin-1-yl]pyrimidine-5-carboximidoyl bromide?

The IUPAC name of 4-amino-6-[4-[1-(4-chlorophenyl)-4-(5-ethyl-4-tricyclo[2.1.1.01,3]hexanyl)butyl]piperidin-1-yl]pyrimidine-5-carboximidoyl bromide (CID 143255886) is 4-amino-6-[4-[1-(4-chlorophenyl)-4-(5-ethyl-4-tricyclo[2.1.1.01,3]hexanyl)butyl]piperidin-1-yl]pyrimidine-5-carboximidoyl bromide.

What is the SMILES notation for 4-amino-6-[4-[1-(4-chlorophenyl)-4-(5-ethyl-4-tricyclo[2.1.1.01,3]hexanyl)butyl]piperidin-1-yl]pyrimidine-5-carboximidoyl bromide?

The canonical SMILES for 4-amino-6-[4-[1-(4-chlorophenyl)-4-(5-ethyl-4-tricyclo[2.1.1.01,3]hexanyl)butyl]piperidin-1-yl]pyrimidine-5-carboximidoyl bromide is [H]/N=C(\Br)c1c(N)ncnc1N1CCC(C(CCCC23CC4(CC24)C3CC)c2ccc(Cl)cc2)CC1.

What is the InChIKey of 4-amino-6-[4-[1-(4-chlorophenyl)-4-(5-ethyl-4-tricyclo[2.1.1.01,3]hexanyl)butyl]piperidin-1-yl]pyrimidine-5-carboximidoyl bromide?

The InChIKey is HLYFMXGJYDDMRB-QLTSDVKISA-N. The full InChI is InChI=1S/C28H35BrClN5/c1-2-21-27(15-28(21)14-22(27)28)11-3-4-20(17-5-7-19(30)8-6-17)18-9-12-35(13-10-18)26-23(24(29)31)25(32)33-16-34-26/h5-8,16,18,20-22,31H,2-4,9-15H2,1H3,(H2,32,33,34)/b31-24-.

What are the key properties of 4-amino-6-[4-[1-(4-chlorophenyl)-4-(5-ethyl-4-tricyclo[2.1.1.01,3]hexanyl)butyl]piperidin-1-yl]pyrimidine-5-carboximidoyl bromide?

4-amino-6-[4-[1-(4-chlorophenyl)-4-(5-ethyl-4-tricyclo[2.1.1.01,3]hexanyl)butyl]piperidin-1-yl]pyrimidine-5-carboximidoyl bromide has a molecular weight of 556.98 g/mol, XLogP of 7.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-[4-[1-(4-chlorophenyl)-4-(5-ethyl-4-tricyclo[2.1.1.01,3]hexanyl)butyl]piperidin-1-yl]pyrimidine-5-carboximidoyl bromide is sourced from PubChem (CID 143255886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).