N-[2-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]-4-chlorobenzamide

C25H28ClN7O3 — CID 22378999

About N-[2-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]-4-chlorobenzamide

N-[2-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]-4-chlorobenzamide (PubChem CID 22378999) has the molecular formula C25H28ClN7O3 and a molecular weight of 510.00 g/mol. Its IUPAC name is N-[2-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]-4-chlorobenzamide.

Molecular Properties

• Compound Name: N-[2-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]-4-chlorobenzamide
• PubChem CID: 22378999
• Molecular Formula: C25H28ClN7O3
• Molecular Weight: 510.00 g/mol
• Exact Mass: 509.19
• IUPAC Name: N-[2-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]-4-chlorobenzamide
• SMILES: CC(=O)NCCNc1cc(NCCNC(=O)CNC(=O)c2ccc(Cl)cc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C25H28ClN7O3/c1-17(34)27-11-12-28-21-15-22(33-24(32-21)18-5-3-2-4-6-18)29-13-14-30-23(35)16-31-25(36)19-7-9-20(26)10-8-19/h2-10,15H,11-14,16H2,1H3,(H,27,34)(H,30,35)(H,31,36)(H2,28,29,32,33)
• InChIKey: RHCZTSSVJRLRQR-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 137.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.00
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]-4-chlorobenzamide?

The IUPAC name of N-[2-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]-4-chlorobenzamide (CID 22378999) is N-[2-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]-4-chlorobenzamide.

What is the SMILES notation for N-[2-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]-4-chlorobenzamide?

The canonical SMILES for N-[2-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]-4-chlorobenzamide is CC(=O)NCCNc1cc(NCCNC(=O)CNC(=O)c2ccc(Cl)cc2)nc(-c2ccccc2)n1.

What is the InChIKey of N-[2-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]-4-chlorobenzamide?

The InChIKey is RHCZTSSVJRLRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O3/c1-17(34)27-11-12-28-21-15-22(33-24(32-21)18-5-3-2-4-6-18)29-13-14-30-23(35)16-31-25(36)19-7-9-20(26)10-8-19/h2-10,15H,11-14,16H2,1H3,(H,27,34)(H,30,35)(H,31,36)(H2,28,29,32,33).

What are the key properties of N-[2-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]-4-chlorobenzamide?

N-[2-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]-4-chlorobenzamide has a molecular weight of 510.00 g/mol, XLogP of 2.30, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]-4-chlorobenzamide is sourced from PubChem (CID 22378999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).