ethyl 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate

C26H31Cl2N5O5 — CID 70202176

About ethyl 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate

ethyl 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate (PubChem CID 70202176) has the molecular formula C26H31Cl2N5O5 and a molecular weight of 564.47 g/mol. Its IUPAC name is ethyl 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate
• PubChem CID: 70202176
• Molecular Formula: C26H31Cl2N5O5
• Molecular Weight: 564.47 g/mol
• Exact Mass: 563.17
• IUPAC Name: ethyl 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate
• SMILES: CCOC(=O)CC(NC(=O)CNC(=O)c1cccc(NC2=NCC(C)(C)CN2)c1)c1cc(Cl)cc(Cl)c1O
• InChI: InChI=1S/C26H31Cl2N5O5/c1-4-38-22(35)11-20(18-9-16(27)10-19(28)23(18)36)33-21(34)12-29-24(37)15-6-5-7-17(8-15)32-25-30-13-26(2,3)14-31-25/h5-10,20,36H,4,11-14H2,1-3H3,(H,29,37)(H,33,34)(H2,30,31,32)
• InChIKey: VXSNWPDFNIVLIE-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 141.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.47
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate (CID 70202176) is ethyl 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate is CCOC(=O)CC(NC(=O)CNC(=O)c1cccc(NC2=NCC(C)(C)CN2)c1)c1cc(Cl)cc(Cl)c1O.

What is the InChIKey of ethyl 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate?

The InChIKey is VXSNWPDFNIVLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N5O5/c1-4-38-22(35)11-20(18-9-16(27)10-19(28)23(18)36)33-21(34)12-29-24(37)15-6-5-7-17(8-15)32-25-30-13-26(2,3)14-31-25/h5-10,20,36H,4,11-14H2,1-3H3,(H,29,37)(H,33,34)(H2,30,31,32).

What are the key properties of ethyl 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate?

ethyl 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate has a molecular weight of 564.47 g/mol, XLogP of 3.64, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 70202176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).