(E)-5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]-N-ethenyl-1-oxopent-4-en-1-amine oxide

C27H24Cl2N6O3 — CID 163799879

About (E)-5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]-N-ethenyl-1-oxopent-4-en-1-amine oxide

(E)-5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]-N-ethenyl-1-oxopent-4-en-1-amine oxide (PubChem CID 163799879) has the molecular formula C27H24Cl2N6O3 and a molecular weight of 551.43 g/mol. Its IUPAC name is (E)-5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]-N-ethenyl-1-oxopent-4-en-1-amine oxide.

Molecular Properties

• Compound Name: (E)-5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]-N-ethenyl-1-oxopent-4-en-1-amine oxide
• PubChem CID: 163799879
• Molecular Formula: C27H24Cl2N6O3
• Molecular Weight: 551.43 g/mol
• Exact Mass: 550.13
• IUPAC Name: (E)-5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]-N-ethenyl-1-oxopent-4-en-1-amine oxide
• SMILES: C=C[NH+]([O-])C(=O)C(C/C=C/c1ccc(N(CCC#N)c2ncccn2)cc1)NC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C27H24Cl2N6O3/c1-2-35(38)26(37)23(33-25(36)24-21(28)8-4-9-22(24)29)10-3-7-19-11-13-20(14-12-19)34(18-5-15-30)27-31-16-6-17-32-27/h2-4,6-9,11-14,16-17,23,35H,1,5,10,18H2,(H,33,36)/b7-3+
• InChIKey: NEBAMQCHUQGWCS-XVNBXDOJSA-N
• XLogP: 4.09
• TPSA: 126.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.43
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]-N-ethenyl-1-oxopent-4-en-1-amine oxide?

The IUPAC name of (E)-5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]-N-ethenyl-1-oxopent-4-en-1-amine oxide (CID 163799879) is (E)-5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]-N-ethenyl-1-oxopent-4-en-1-amine oxide.

What is the SMILES notation for (E)-5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]-N-ethenyl-1-oxopent-4-en-1-amine oxide?

The canonical SMILES for (E)-5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]-N-ethenyl-1-oxopent-4-en-1-amine oxide is C=C[NH+]([O-])C(=O)C(C/C=C/c1ccc(N(CCC#N)c2ncccn2)cc1)NC(=O)c1c(Cl)cccc1Cl.

What is the InChIKey of (E)-5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]-N-ethenyl-1-oxopent-4-en-1-amine oxide?

The InChIKey is NEBAMQCHUQGWCS-XVNBXDOJSA-N. The full InChI is InChI=1S/C27H24Cl2N6O3/c1-2-35(38)26(37)23(33-25(36)24-21(28)8-4-9-22(24)29)10-3-7-19-11-13-20(14-12-19)34(18-5-15-30)27-31-16-6-17-32-27/h2-4,6-9,11-14,16-17,23,35H,1,5,10,18H2,(H,33,36)/b7-3+.

What are the key properties of (E)-5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]-N-ethenyl-1-oxopent-4-en-1-amine oxide?

(E)-5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]-N-ethenyl-1-oxopent-4-en-1-amine oxide has a molecular weight of 551.43 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]-N-ethenyl-1-oxopent-4-en-1-amine oxide is sourced from PubChem (CID 163799879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).