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

C29H28N4O6 — CID 24687721

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-phenylbenzoate
SMILESCOCCN(C(=O)COC(=O)c1ccc(-c2ccccc2)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C29H28N4O6/c1-38-17-16-32(25-26(30)33(29(37)31-27(25)35)18-20-8-4-2-5-9-20)24(34)19-39-28(36)23-14-12-22(13-15-23)21-10-6-3-7-11-21/h2-15H,16-19,30H2,1H3,(H,31,35,37)
InChIKeyRWIYCFOEGDDNJT-UHFFFAOYSA-N
MW528.57 g/mol
LogP2.67
Rot. Bonds10

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-phenylbenzoate (PubChem CID 24687721) has the molecular formula C29H28N4O6 and a molecular weight of 528.57 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-phenylbenzoate
PubChem CID24687721
Molecular FormulaC29H28N4O6
Molecular Weight528.57 g/mol
Exact Mass528.20
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-phenylbenzoate
SMILESCOCCN(C(=O)COC(=O)c1ccc(-c2ccccc2)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C29H28N4O6/c1-38-17-16-32(25-26(30)33(29(37)31-27(25)35)18-20-8-4-2-5-9-20)24(34)19-39-28(36)23-14-12-22(13-15-23)21-10-6-3-7-11-21/h2-15H,16-19,30H2,1H3,(H,31,35,37)
InChIKeyRWIYCFOEGDDNJT-UHFFFAOYSA-N
XLogP2.67
TPSA136.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.57
LogP ≤ 52.67
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)-(2-methoxyethyl)amino]-2-oxoethyl] 4-phenylbenzoate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-phenylbenzoate (CID 24687721) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-phenylbenzoate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-phenylbenzoate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-phenylbenzoate is COCCN(C(=O)COC(=O)c1ccc(-c2ccccc2)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-phenylbenzoate?
The InChIKey is RWIYCFOEGDDNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O6/c1-38-17-16-32(25-26(30)33(29(37)31-27(25)35)18-20-8-4-2-5-9-20)24(34)19-39-28(36)23-14-12-22(13-15-23)21-10-6-3-7-11-21/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] 4-phenylbenzoate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-phenylbenzoate has a molecular weight of 528.57 g/mol, XLogP of 2.67, 10 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)-(2-methoxyethyl)amino]-2-oxoethyl] 4-phenylbenzoate is sourced from PubChem (CID 24687721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).