N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide

C28H35N7O3 — CID 22378889

About N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide

N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 22378889) has the molecular formula C28H35N7O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
• PubChem CID: 22378889
• Molecular Formula: C28H35N7O3
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.28
• IUPAC Name: N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
• SMILES: COc1ccccc1CN1CCN(CC(=O)Nc2cc(NCCNC(C)=O)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C28H35N7O3/c1-21(36)29-12-13-30-25-18-26(33-28(32-25)22-8-4-3-5-9-22)31-27(37)20-35-16-14-34(15-17-35)19-23-10-6-7-11-24(23)38-2/h3-11,18H,12-17,19-20H2,1-2H3,(H,29,36)(H2,30,31,32,33,37)
• InChIKey: PPKGZHDPUDHYGG-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 111.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide?

The IUPAC name of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide (CID 22378889) is N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide.

What is the SMILES notation for N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide?

The canonical SMILES for N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide is COc1ccccc1CN1CCN(CC(=O)Nc2cc(NCCNC(C)=O)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide?

The InChIKey is PPKGZHDPUDHYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3/c1-21(36)29-12-13-30-25-18-26(33-28(32-25)22-8-4-3-5-9-22)31-27(37)20-35-16-14-34(15-17-35)19-23-10-6-7-11-24(23)38-2/h3-11,18H,12-17,19-20H2,1-2H3,(H,29,36)(H2,30,31,32,33,37).

What are the key properties of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide?

N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 517.63 g/mol, XLogP of 2.46, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 22378889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).