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

C26H36FN5O6 — CID 24819776

IUPAC[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
SMILESCCCCCN(C(=O)CCC(=O)OCC(=O)Nc1ccc(C)cc1F)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C26H36FN5O6/c1-4-6-8-14-31(23-24(28)32(13-7-5-2)26(37)30-25(23)36)21(34)11-12-22(35)38-16-20(33)29-19-10-9-17(3)15-18(19)27/h9-10,15H,4-8,11-14,16,28H2,1-3H3,(H,29,33)(H,30,36,37)
InChIKeyVSCMBJPFANBAKS-UHFFFAOYSA-N
MW533.60 g/mol
LogP2.85
Rot. Bonds14

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

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (PubChem CID 24819776) has the molecular formula C26H36FN5O6 and a molecular weight of 533.60 g/mol. Its IUPAC name is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.

Molecular Properties

Compound Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
PubChem CID24819776
Molecular FormulaC26H36FN5O6
Molecular Weight533.60 g/mol
Exact Mass533.26
IUPAC Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
SMILESCCCCCN(C(=O)CCC(=O)OCC(=O)Nc1ccc(C)cc1F)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C26H36FN5O6/c1-4-6-8-14-31(23-24(28)32(13-7-5-2)26(37)30-25(23)36)21(34)11-12-22(35)38-16-20(33)29-19-10-9-17(3)15-18(19)27/h9-10,15H,4-8,11-14,16,28H2,1-3H3,(H,29,33)(H,30,36,37)
InChIKeyVSCMBJPFANBAKS-UHFFFAOYSA-N
XLogP2.85
TPSA156.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 52.85
H-Bond Donors ≤ 53
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-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (CID 24819776) is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.
What is the SMILES notation for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The canonical SMILES for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is CCCCCN(C(=O)CCC(=O)OCC(=O)Nc1ccc(C)cc1F)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The InChIKey is VSCMBJPFANBAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN5O6/c1-4-6-8-14-31(23-24(28)32(13-7-5-2)26(37)30-25(23)36)21(34)11-12-22(35)38-16-20(33)29-19-10-9-17(3)15-18(19)27/h9-10,15H,4-8,11-14,16,28H2,1-3H3,(H,29,33)(H,30,36,37).
What are the key properties of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate has a molecular weight of 533.60 g/mol, XLogP of 2.85, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is sourced from PubChem (CID 24819776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).