N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]propyl]-N-ethylprop-2-enamide

C24H27N5O2 — CID 167032699

About N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]propyl]-N-ethylprop-2-enamide

N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]propyl]-N-ethylprop-2-enamide (PubChem CID 167032699) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]propyl]-N-ethylprop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]propyl]-N-ethylprop-2-enamide
• PubChem CID: 167032699
• Molecular Formula: C24H27N5O2
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.22
• IUPAC Name: N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]propyl]-N-ethylprop-2-enamide
• SMILES: C=CC(=O)N(CC)CCCNc1ncnc(N)c1-c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C24H27N5O2/c1-3-21(30)29(4-2)16-8-15-26-24-22(23(25)27-17-28-24)18-11-13-20(14-12-18)31-19-9-6-5-7-10-19/h3,5-7,9-14,17H,1,4,8,15-16H2,2H3,(H3,25,26,27,28)
• InChIKey: SXCRNCGEMRGKFC-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]propyl]-N-ethylprop-2-enamide?

The IUPAC name of N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]propyl]-N-ethylprop-2-enamide (CID 167032699) is N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]propyl]-N-ethylprop-2-enamide.

What is the SMILES notation for N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]propyl]-N-ethylprop-2-enamide?

The canonical SMILES for N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]propyl]-N-ethylprop-2-enamide is C=CC(=O)N(CC)CCCNc1ncnc(N)c1-c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]propyl]-N-ethylprop-2-enamide?

The InChIKey is SXCRNCGEMRGKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-3-21(30)29(4-2)16-8-15-26-24-22(23(25)27-17-28-24)18-11-13-20(14-12-18)31-19-9-6-5-7-10-19/h3,5-7,9-14,17H,1,4,8,15-16H2,2H3,(H3,25,26,27,28).

What are the key properties of N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]propyl]-N-ethylprop-2-enamide?

N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]propyl]-N-ethylprop-2-enamide has a molecular weight of 417.51 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]propyl]-N-ethylprop-2-enamide is sourced from PubChem (CID 167032699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).