2,6-dichloro-N-[5-[4-[pyridin-4-ylmethyl(pyrimidin-2-yl)amino]phenyl]pent-4-enyl]benzamide

C28H25Cl2N5O — CID 141149666

About 2,6-dichloro-N-[5-[4-[pyridin-4-ylmethyl(pyrimidin-2-yl)amino]phenyl]pent-4-enyl]benzamide

2,6-dichloro-N-[5-[4-[pyridin-4-ylmethyl(pyrimidin-2-yl)amino]phenyl]pent-4-enyl]benzamide (PubChem CID 141149666) has the molecular formula C28H25Cl2N5O and a molecular weight of 518.45 g/mol. Its IUPAC name is 2,6-dichloro-N-[5-[4-[pyridin-4-ylmethyl(pyrimidin-2-yl)amino]phenyl]pent-4-enyl]benzamide.

Molecular Properties

• Compound Name: 2,6-dichloro-N-[5-[4-[pyridin-4-ylmethyl(pyrimidin-2-yl)amino]phenyl]pent-4-enyl]benzamide
• PubChem CID: 141149666
• Molecular Formula: C28H25Cl2N5O
• Molecular Weight: 518.45 g/mol
• Exact Mass: 517.14
• IUPAC Name: 2,6-dichloro-N-[5-[4-[pyridin-4-ylmethyl(pyrimidin-2-yl)amino]phenyl]pent-4-enyl]benzamide
• SMILES: O=C(NCCCC=Cc1ccc(N(Cc2ccncc2)c2ncccn2)cc1)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C28H25Cl2N5O/c29-24-7-4-8-25(30)26(24)27(36)32-15-3-1-2-6-21-9-11-23(12-10-21)35(28-33-16-5-17-34-28)20-22-13-18-31-19-14-22/h2,4-14,16-19H,1,3,15,20H2,(H,32,36)
• InChIKey: RMLIMTFEHSTRKT-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.45
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[5-[4-[pyridin-4-ylmethyl(pyrimidin-2-yl)amino]phenyl]pent-4-enyl]benzamide?

The IUPAC name of 2,6-dichloro-N-[5-[4-[pyridin-4-ylmethyl(pyrimidin-2-yl)amino]phenyl]pent-4-enyl]benzamide (CID 141149666) is 2,6-dichloro-N-[5-[4-[pyridin-4-ylmethyl(pyrimidin-2-yl)amino]phenyl]pent-4-enyl]benzamide.

What is the SMILES notation for 2,6-dichloro-N-[5-[4-[pyridin-4-ylmethyl(pyrimidin-2-yl)amino]phenyl]pent-4-enyl]benzamide?

The canonical SMILES for 2,6-dichloro-N-[5-[4-[pyridin-4-ylmethyl(pyrimidin-2-yl)amino]phenyl]pent-4-enyl]benzamide is O=C(NCCCC=Cc1ccc(N(Cc2ccncc2)c2ncccn2)cc1)c1c(Cl)cccc1Cl.

What is the InChIKey of 2,6-dichloro-N-[5-[4-[pyridin-4-ylmethyl(pyrimidin-2-yl)amino]phenyl]pent-4-enyl]benzamide?

The InChIKey is RMLIMTFEHSTRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N5O/c29-24-7-4-8-25(30)26(24)27(36)32-15-3-1-2-6-21-9-11-23(12-10-21)35(28-33-16-5-17-34-28)20-22-13-18-31-19-14-22/h2,4-14,16-19H,1,3,15,20H2,(H,32,36).

What are the key properties of 2,6-dichloro-N-[5-[4-[pyridin-4-ylmethyl(pyrimidin-2-yl)amino]phenyl]pent-4-enyl]benzamide?

2,6-dichloro-N-[5-[4-[pyridin-4-ylmethyl(pyrimidin-2-yl)amino]phenyl]pent-4-enyl]benzamide has a molecular weight of 518.45 g/mol, XLogP of 6.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-[5-[4-[pyridin-4-ylmethyl(pyrimidin-2-yl)amino]phenyl]pent-4-enyl]benzamide is sourced from PubChem (CID 141149666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).