5-chloro-1-[1-(4-chlorophenyl)ethyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide

C25H25Cl2N5O3 — CID 59362516

About 5-chloro-1-[1-(4-chlorophenyl)ethyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide

5-chloro-1-[1-(4-chlorophenyl)ethyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362516) has the molecular formula C25H25Cl2N5O3 and a molecular weight of 514.41 g/mol. Its IUPAC name is 5-chloro-1-[1-(4-chlorophenyl)ethyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-1-[1-(4-chlorophenyl)ethyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide
• PubChem CID: 59362516
• Molecular Formula: C25H25Cl2N5O3
• Molecular Weight: 514.41 g/mol
• Exact Mass: 513.13
• IUPAC Name: 5-chloro-1-[1-(4-chlorophenyl)ethyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide
• SMILES: COc1ccnc(NCCC#CCCNC(=O)c2cc(Cl)cn(C(C)c3ccc(Cl)cc3)c2=O)n1
• InChI: InChI=1S/C25H25Cl2N5O3/c1-17(18-7-9-19(26)10-8-18)32-16-20(27)15-21(24(32)34)23(33)28-12-5-3-4-6-13-29-25-30-14-11-22(31-25)35-2/h7-11,14-17H,5-6,12-13H2,1-2H3,(H,28,33)(H,29,30,31)
• InChIKey: VKYYBVFULCEVQL-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.41
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[1-(4-chlorophenyl)ethyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide?

The IUPAC name of 5-chloro-1-[1-(4-chlorophenyl)ethyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide (CID 59362516) is 5-chloro-1-[1-(4-chlorophenyl)ethyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide.

What is the SMILES notation for 5-chloro-1-[1-(4-chlorophenyl)ethyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide?

The canonical SMILES for 5-chloro-1-[1-(4-chlorophenyl)ethyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide is COc1ccnc(NCCC#CCCNC(=O)c2cc(Cl)cn(C(C)c3ccc(Cl)cc3)c2=O)n1.

What is the InChIKey of 5-chloro-1-[1-(4-chlorophenyl)ethyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide?

The InChIKey is VKYYBVFULCEVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O3/c1-17(18-7-9-19(26)10-8-18)32-16-20(27)15-21(24(32)34)23(33)28-12-5-3-4-6-13-29-25-30-14-11-22(31-25)35-2/h7-11,14-17H,5-6,12-13H2,1-2H3,(H,28,33)(H,29,30,31).

What are the key properties of 5-chloro-1-[1-(4-chlorophenyl)ethyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide?

5-chloro-1-[1-(4-chlorophenyl)ethyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide has a molecular weight of 514.41 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-[1-(4-chlorophenyl)ethyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).