[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-formylbenzoate

C24H24N4O7 — CID 24856281

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-formylbenzoate
SMILESCOCCN(C(=O)COC(=O)c1ccc(C=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H24N4O7/c1-34-12-11-27(19(30)15-35-23(32)18-9-7-17(14-29)8-10-18)20-21(25)28(24(33)26-22(20)31)13-16-5-3-2-4-6-16/h2-10,14H,11-13,15,25H2,1H3,(H,26,31,33)
InChIKeyLWCIHCRNOHXAKH-UHFFFAOYSA-N
MW480.48 g/mol
LogP0.82
Rot. Bonds10

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-formylbenzoate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-formylbenzoate (PubChem CID 24856281) has the molecular formula C24H24N4O7 and a molecular weight of 480.48 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-formylbenzoate
PubChem CID24856281
Molecular FormulaC24H24N4O7
Molecular Weight480.48 g/mol
Exact Mass480.16
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-formylbenzoate
SMILESCOCCN(C(=O)COC(=O)c1ccc(C=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H24N4O7/c1-34-12-11-27(19(30)15-35-23(32)18-9-7-17(14-29)8-10-18)20-21(25)28(24(33)26-22(20)31)13-16-5-3-2-4-6-16/h2-10,14H,11-13,15,25H2,1H3,(H,26,31,33)
InChIKeyLWCIHCRNOHXAKH-UHFFFAOYSA-N
XLogP0.82
TPSA153.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-formylbenzoate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-formylbenzoate (CID 24856281) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-formylbenzoate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-formylbenzoate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-formylbenzoate is COCCN(C(=O)COC(=O)c1ccc(C=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-formylbenzoate?
The InChIKey is LWCIHCRNOHXAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O7/c1-34-12-11-27(19(30)15-35-23(32)18-9-7-17(14-29)8-10-18)20-21(25)28(24(33)26-22(20)31)13-16-5-3-2-4-6-16/h2-10,14H,11-13,15,25H2,1H3,(H,26,31,33).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-formylbenzoate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-formylbenzoate has a molecular weight of 480.48 g/mol, XLogP of 0.82, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-formylbenzoate is sourced from PubChem (CID 24856281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).