ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-(3-aminopropyl)amino]acetate;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate;hypofluorous acid;methane

C36H65FN12O13 — CID 159780323

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

ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-(3-aminopropyl)amino]acetate;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate;hypofluorous acid;methane (PubChem CID 159780323) has the molecular formula C36H65FN12O13 and a molecular weight of 892.98 g/mol. Its IUPAC name is ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-(3-aminopropyl)amino]acetate;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate;hypofluorous acid;methane.

Molecular Properties

• Compound Name: ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-(3-aminopropyl)amino]acetate;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate;hypofluorous acid;methane
• PubChem CID: 159780323
• Molecular Formula: C36H65FN12O13
• Molecular Weight: 892.98 g/mol
• Exact Mass: 892.48
• IUPAC Name: ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-(3-aminopropyl)amino]acetate;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate;hypofluorous acid;methane
• SMILES: C.CCCCOc1nc(N)c([N+](=O)[O-])c(N(CCCN)CC(=O)OCC)n1.CCCCOc1nc(N)c([N+](=O)[O-])c(N(CCCNC(=O)OC(C)(C)C)CC(=O)OCC)n1.OF
• InChI: InChI=1S/C20H34N6O7.C15H26N6O5.CH4.FHO/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;1-3-5-9-26-15-18-13(17)12(21(23)24)14(19-15)20(8-6-7-16)10-11(22)25-4-2;;1-2/h6-13H2,1-5H3,(H,22,28)(H2,21,23,24);3-10,16H2,1-2H3,(H2,17,18,19);1H4;2H
• InChIKey: NHGUCNXWMMMDFG-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 352.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.98
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-aminopropyl)amino]acetate;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate;hypofluorous acid;methane?

The IUPAC name of ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-(3-aminopropyl)amino]acetate;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate;hypofluorous acid;methane (CID 159780323) is ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-(3-aminopropyl)amino]acetate;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate;hypofluorous acid;methane.

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

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

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

The InChIKey is NHGUCNXWMMMDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O7.C15H26N6O5.CH4.FHO/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;1-3-5-9-26-15-18-13(17)12(21(23)24)14(19-15)20(8-6-7-16)10-11(22)25-4-2;;1-2/h6-13H2,1-5H3,(H,22,28)(H2,21,23,24);3-10,16H2,1-2H3,(H2,17,18,19);1H4;2H.

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

ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-(3-aminopropyl)amino]acetate;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate;hypofluorous acid;methane has a molecular weight of 892.98 g/mol, XLogP of 3.79, 25 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-(3-aminopropyl)amino]acetate;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate;hypofluorous acid;methane is sourced from PubChem (CID 159780323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).