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

C29H28N4O7 — CID 24687783

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-phenoxybenzoate
SMILESCOCCN(C(=O)COC(=O)c1ccccc1Oc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C29H28N4O7/c1-38-17-16-32(25-26(30)33(29(37)31-27(25)35)18-20-10-4-2-5-11-20)24(34)19-39-28(36)22-14-8-9-15-23(22)40-21-12-6-3-7-13-21/h2-15H,16-19,30H2,1H3,(H,31,35,37)
InChIKeyXZVLEHPJMHVEDV-UHFFFAOYSA-N
MW544.56 g/mol
LogP2.80
Rot. Bonds11

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-phenoxybenzoate (PubChem CID 24687783) has the molecular formula C29H28N4O7 and a molecular weight of 544.56 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-phenoxybenzoate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-phenoxybenzoate
PubChem CID24687783
Molecular FormulaC29H28N4O7
Molecular Weight544.56 g/mol
Exact Mass544.20
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-phenoxybenzoate
SMILESCOCCN(C(=O)COC(=O)c1ccccc1Oc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C29H28N4O7/c1-38-17-16-32(25-26(30)33(29(37)31-27(25)35)18-20-10-4-2-5-11-20)24(34)19-39-28(36)22-14-8-9-15-23(22)40-21-12-6-3-7-13-21/h2-15H,16-19,30H2,1H3,(H,31,35,37)
InChIKeyXZVLEHPJMHVEDV-UHFFFAOYSA-N
XLogP2.80
TPSA145.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.56
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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] 2-phenoxybenzoate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-phenoxybenzoate (CID 24687783) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-phenoxybenzoate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-phenoxybenzoate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-phenoxybenzoate is COCCN(C(=O)COC(=O)c1ccccc1Oc1ccccc1)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] 2-phenoxybenzoate?
The InChIKey is XZVLEHPJMHVEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O7/c1-38-17-16-32(25-26(30)33(29(37)31-27(25)35)18-20-10-4-2-5-11-20)24(34)19-39-28(36)22-14-8-9-15-23(22)40-21-12-6-3-7-13-21/h2-15H,16-19,30H2,1H3,(H,31,35,37).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-phenoxybenzoate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-phenoxybenzoate has a molecular weight of 544.56 g/mol, XLogP of 2.80, 11 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] 2-phenoxybenzoate is sourced from PubChem (CID 24687783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).