N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide

C29H34N8O3 — CID 68534672

About N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide

N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide (PubChem CID 68534672) has the molecular formula C29H34N8O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide.

Molecular Properties

• Compound Name: N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide
• PubChem CID: 68534672
• Molecular Formula: C29H34N8O3
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.28
• IUPAC Name: N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide
• SMILES: CC(=O)NCCNc1cc(NC(=O)CN2CCC3(CC2)C(=O)NCN3c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C29H34N8O3/c1-21(38)30-14-15-31-24-18-25(35-27(34-24)22-8-4-2-5-9-22)33-26(39)19-36-16-12-29(13-17-36)28(40)32-20-37(29)23-10-6-3-7-11-23/h2-11,18H,12-17,19-20H2,1H3,(H,30,38)(H,32,40)(H2,31,33,34,35,39)
• InChIKey: XPOIIPFTPXKZFC-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 131.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	4
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-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide?

The IUPAC name of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide (CID 68534672) is N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide.

What is the SMILES notation for N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide?

The canonical SMILES for N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide is CC(=O)NCCNc1cc(NC(=O)CN2CCC3(CC2)C(=O)NCN3c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide?

The InChIKey is XPOIIPFTPXKZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O3/c1-21(38)30-14-15-31-24-18-25(35-27(34-24)22-8-4-2-5-9-22)33-26(39)19-36-16-12-29(13-17-36)28(40)32-20-37(29)23-10-6-3-7-11-23/h2-11,18H,12-17,19-20H2,1H3,(H,30,38)(H,32,40)(H2,31,33,34,35,39).

What are the key properties of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide?

N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide has a molecular weight of 542.64 g/mol, XLogP of 2.06, 9 rotatable bonds, 4 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-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide is sourced from PubChem (CID 68534672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).