ethyl 2-[[6-amino-5-nitro-2-(5,5,5-trifluoropentyl)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate

C25H33F3N6O4 — CID 163429956

About ethyl 2-[[6-amino-5-nitro-2-(5,5,5-trifluoropentyl)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate

ethyl 2-[[6-amino-5-nitro-2-(5,5,5-trifluoropentyl)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate (PubChem CID 163429956) has the molecular formula C25H33F3N6O4 and a molecular weight of 538.57 g/mol. Its IUPAC name is ethyl 2-[[6-amino-5-nitro-2-(5,5,5-trifluoropentyl)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[6-amino-5-nitro-2-(5,5,5-trifluoropentyl)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
• PubChem CID: 163429956
• Molecular Formula: C25H33F3N6O4
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.25
• IUPAC Name: ethyl 2-[[6-amino-5-nitro-2-(5,5,5-trifluoropentyl)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
• SMILES: CCOC(=O)CN(Cc1cccc(CN2CCCC2)c1)c1nc(CCCCC(F)(F)F)nc(N)c1[N+](=O)[O-]
• InChI: InChI=1S/C25H33F3N6O4/c1-2-38-21(35)17-33(16-19-9-7-8-18(14-19)15-32-12-5-6-13-32)24-22(34(36)37)23(29)30-20(31-24)10-3-4-11-25(26,27)28/h7-9,14H,2-6,10-13,15-17H2,1H3,(H2,29,30,31)
• InChIKey: APQABCFBJQWQOX-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 127.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-5-nitro-2-(5,5,5-trifluoropentyl)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate?

The IUPAC name of ethyl 2-[[6-amino-5-nitro-2-(5,5,5-trifluoropentyl)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate (CID 163429956) is ethyl 2-[[6-amino-5-nitro-2-(5,5,5-trifluoropentyl)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[6-amino-5-nitro-2-(5,5,5-trifluoropentyl)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate?

The canonical SMILES for ethyl 2-[[6-amino-5-nitro-2-(5,5,5-trifluoropentyl)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate is CCOC(=O)CN(Cc1cccc(CN2CCCC2)c1)c1nc(CCCCC(F)(F)F)nc(N)c1[N+](=O)[O-].

What is the InChIKey of ethyl 2-[[6-amino-5-nitro-2-(5,5,5-trifluoropentyl)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate?

The InChIKey is APQABCFBJQWQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N6O4/c1-2-38-21(35)17-33(16-19-9-7-8-18(14-19)15-32-12-5-6-13-32)24-22(34(36)37)23(29)30-20(31-24)10-3-4-11-25(26,27)28/h7-9,14H,2-6,10-13,15-17H2,1H3,(H2,29,30,31).

What are the key properties of ethyl 2-[[6-amino-5-nitro-2-(5,5,5-trifluoropentyl)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate?

ethyl 2-[[6-amino-5-nitro-2-(5,5,5-trifluoropentyl)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate has a molecular weight of 538.57 g/mol, XLogP of 4.41, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[6-amino-5-nitro-2-(5,5,5-trifluoropentyl)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate is sourced from PubChem (CID 163429956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).