[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 4-oxo-4-phenylbutanoate

C24H24N4O6 — CID 24982760

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
SMILESCN(C(=O)COC(=O)CCC(=O)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H24N4O6/c1-27(19(30)15-34-20(31)13-12-18(29)17-10-6-3-7-11-17)21-22(25)28(24(33)26-23(21)32)14-16-8-4-2-5-9-16/h2-11H,12-15,25H2,1H3,(H,26,32,33)
InChIKeySCGNKXVNCFAYEH-UHFFFAOYSA-N
MW464.48 g/mol
LogP1.34
Rot. Bonds9

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 4-oxo-4-phenylbutanoate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 4-oxo-4-phenylbutanoate (PubChem CID 24982760) has the molecular formula C24H24N4O6 and a molecular weight of 464.48 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
PubChem CID24982760
Molecular FormulaC24H24N4O6
Molecular Weight464.48 g/mol
Exact Mass464.17
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
SMILESCN(C(=O)COC(=O)CCC(=O)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H24N4O6/c1-27(19(30)15-34-20(31)13-12-18(29)17-10-6-3-7-11-17)21-22(25)28(24(33)26-23(21)32)14-16-8-4-2-5-9-16/h2-11H,12-15,25H2,1H3,(H,26,32,33)
InChIKeySCGNKXVNCFAYEH-UHFFFAOYSA-N
XLogP1.34
TPSA144.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 4-oxo-4-phenylbutanoate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 4-oxo-4-phenylbutanoate (CID 24982760) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 4-oxo-4-phenylbutanoate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 4-oxo-4-phenylbutanoate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 4-oxo-4-phenylbutanoate is CN(C(=O)COC(=O)CCC(=O)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 4-oxo-4-phenylbutanoate?
The InChIKey is SCGNKXVNCFAYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O6/c1-27(19(30)15-34-20(31)13-12-18(29)17-10-6-3-7-11-17)21-22(25)28(24(33)26-23(21)32)14-16-8-4-2-5-9-16/h2-11H,12-15,25H2,1H3,(H,26,32,33).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 4-oxo-4-phenylbutanoate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 4-oxo-4-phenylbutanoate has a molecular weight of 464.48 g/mol, XLogP of 1.34, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 4-oxo-4-phenylbutanoate is sourced from PubChem (CID 24982760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).