N-[[4-[[2-amino-6-[2-(2-azidoethoxy)ethylamino]-5-nitrosopyrimidin-4-yl]oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide

C18H20F3N9O4 — CID 58989181

About N-[[4-[[2-amino-6-[2-(2-azidoethoxy)ethylamino]-5-nitrosopyrimidin-4-yl]oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide

N-[[4-[[2-amino-6-[2-(2-azidoethoxy)ethylamino]-5-nitrosopyrimidin-4-yl]oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 58989181) has the molecular formula C18H20F3N9O4 and a molecular weight of 483.41 g/mol. Its IUPAC name is N-[[4-[[2-amino-6-[2-(2-azidoethoxy)ethylamino]-5-nitrosopyrimidin-4-yl]oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[[4-[[2-amino-6-[2-(2-azidoethoxy)ethylamino]-5-nitrosopyrimidin-4-yl]oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide
• PubChem CID: 58989181
• Molecular Formula: C18H20F3N9O4
• Molecular Weight: 483.41 g/mol
• Exact Mass: 483.16
• IUPAC Name: N-[[4-[[2-amino-6-[2-(2-azidoethoxy)ethylamino]-5-nitrosopyrimidin-4-yl]oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide
• SMILES: [N-]=[N+]=NCCOCCNc1nc(N)nc(OCc2ccc(CNC(=O)C(F)(F)F)cc2)c1N=O
• InChI: InChI=1S/C18H20F3N9O4/c19-18(20,21)16(31)25-9-11-1-3-12(4-2-11)10-34-15-13(29-32)14(27-17(22)28-15)24-5-7-33-8-6-26-30-23/h1-4H,5-10H2,(H,25,31)(H3,22,24,27,28)
• InChIKey: FJUWMFVFITTWPF-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 189.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.41
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[2-amino-6-[2-(2-azidoethoxy)ethylamino]-5-nitrosopyrimidin-4-yl]oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[[4-[[2-amino-6-[2-(2-azidoethoxy)ethylamino]-5-nitrosopyrimidin-4-yl]oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide (CID 58989181) is N-[[4-[[2-amino-6-[2-(2-azidoethoxy)ethylamino]-5-nitrosopyrimidin-4-yl]oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[[4-[[2-amino-6-[2-(2-azidoethoxy)ethylamino]-5-nitrosopyrimidin-4-yl]oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[[4-[[2-amino-6-[2-(2-azidoethoxy)ethylamino]-5-nitrosopyrimidin-4-yl]oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide is [N-]=[N+]=NCCOCCNc1nc(N)nc(OCc2ccc(CNC(=O)C(F)(F)F)cc2)c1N=O.

What is the InChIKey of N-[[4-[[2-amino-6-[2-(2-azidoethoxy)ethylamino]-5-nitrosopyrimidin-4-yl]oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide?

The InChIKey is FJUWMFVFITTWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N9O4/c19-18(20,21)16(31)25-9-11-1-3-12(4-2-11)10-34-15-13(29-32)14(27-17(22)28-15)24-5-7-33-8-6-26-30-23/h1-4H,5-10H2,(H,25,31)(H3,22,24,27,28).

What are the key properties of N-[[4-[[2-amino-6-[2-(2-azidoethoxy)ethylamino]-5-nitrosopyrimidin-4-yl]oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide?

N-[[4-[[2-amino-6-[2-(2-azidoethoxy)ethylamino]-5-nitrosopyrimidin-4-yl]oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 483.41 g/mol, XLogP of 2.95, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[2-amino-6-[2-(2-azidoethoxy)ethylamino]-5-nitrosopyrimidin-4-yl]oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 58989181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).