ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate

C20H34N6O7 — CID 59359881

About ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate

ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate (PubChem CID 59359881) has the molecular formula C20H34N6O7 and a molecular weight of 470.53 g/mol. Its IUPAC name is ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
• PubChem CID: 59359881
• Molecular Formula: C20H34N6O7
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.25
• IUPAC Name: ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
• SMILES: CCCCOc1nc(N)c([N+](=O)[O-])c(N(CCCNC(=O)OC(C)(C)C)CC(=O)OCC)n1
• InChI: InChI=1S/C20H34N6O7/c1-6-8-12-32-18-23-16(21)15(26(29)30)17(24-18)25(13-14(27)31-7-2)11-9-10-22-19(28)33-20(3,4)5/h6-13H2,1-5H3,(H,22,28)(H2,21,23,24)
• InChIKey: HBXGIVWQTHTYLX-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 172.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate?

The IUPAC name of ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate (CID 59359881) is ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate.

What is the SMILES notation for ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate?

The canonical SMILES for ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate is CCCCOc1nc(N)c([N+](=O)[O-])c(N(CCCNC(=O)OC(C)(C)C)CC(=O)OCC)n1.

What is the InChIKey of ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate?

The InChIKey is HBXGIVWQTHTYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O7/c1-6-8-12-32-18-23-16(21)15(26(29)30)17(24-18)25(13-14(27)31-7-2)11-9-10-22-19(28)33-20(3,4)5/h6-13H2,1-5H3,(H,22,28)(H2,21,23,24).

What are the key properties of ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate?

ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate has a molecular weight of 470.53 g/mol, XLogP of 2.43, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate is sourced from PubChem (CID 59359881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).