[2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate

C25H32F2N4O6 — CID 24980881

IUPAC[2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
SMILESCCCCCN(C(=O)CCC(=O)OCC(=O)c1ccc(F)c(F)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C25H32F2N4O6/c1-3-5-7-13-30(22-23(28)31(12-6-4-2)25(36)29-24(22)35)20(33)10-11-21(34)37-15-19(32)16-8-9-17(26)18(27)14-16/h8-9,14H,3-7,10-13,15,28H2,1-2H3,(H,29,35,36)
InChIKeyAGYLZXLERIMDAH-UHFFFAOYSA-N
MW522.55 g/mol
LogP2.93
Rot. Bonds14

About [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate

[2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (PubChem CID 24980881) has the molecular formula C25H32F2N4O6 and a molecular weight of 522.55 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
PubChem CID24980881
Molecular FormulaC25H32F2N4O6
Molecular Weight522.55 g/mol
Exact Mass522.23
IUPAC Name[2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
SMILESCCCCCN(C(=O)CCC(=O)OCC(=O)c1ccc(F)c(F)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C25H32F2N4O6/c1-3-5-7-13-30(22-23(28)31(12-6-4-2)25(36)29-24(22)35)20(33)10-11-21(34)37-15-19(32)16-8-9-17(26)18(27)14-16/h8-9,14H,3-7,10-13,15,28H2,1-2H3,(H,29,35,36)
InChIKeyAGYLZXLERIMDAH-UHFFFAOYSA-N
XLogP2.93
TPSA144.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (CID 24980881) is [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is CCCCCN(C(=O)CCC(=O)OCC(=O)c1ccc(F)c(F)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The InChIKey is AGYLZXLERIMDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N4O6/c1-3-5-7-13-30(22-23(28)31(12-6-4-2)25(36)29-24(22)35)20(33)10-11-21(34)37-15-19(32)16-8-9-17(26)18(27)14-16/h8-9,14H,3-7,10-13,15,28H2,1-2H3,(H,29,35,36).
What are the key properties of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate has a molecular weight of 522.55 g/mol, XLogP of 2.93, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is sourced from PubChem (CID 24980881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).