[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-phenylbutanoate

C26H30N4O6 — CID 24982452

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-phenylbutanoate
SMILESCOCCN(C(=O)COC(=O)CC(C)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C26H30N4O6/c1-18(20-11-7-4-8-12-20)15-22(32)36-17-21(31)29(13-14-35-2)23-24(27)30(26(34)28-25(23)33)16-19-9-5-3-6-10-19/h3-12,18H,13-17,27H2,1-2H3,(H,28,33,34)
InChIKeyWIUUTAUOYXMBSG-UHFFFAOYSA-N
MW494.55 g/mol
LogP1.88
Rot. Bonds11

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-phenylbutanoate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-phenylbutanoate (PubChem CID 24982452) has the molecular formula C26H30N4O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-phenylbutanoate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-phenylbutanoate
PubChem CID24982452
Molecular FormulaC26H30N4O6
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-phenylbutanoate
SMILESCOCCN(C(=O)COC(=O)CC(C)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C26H30N4O6/c1-18(20-11-7-4-8-12-20)15-22(32)36-17-21(31)29(13-14-35-2)23-24(27)30(26(34)28-25(23)33)16-19-9-5-3-6-10-19/h3-12,18H,13-17,27H2,1-2H3,(H,28,33,34)
InChIKeyWIUUTAUOYXMBSG-UHFFFAOYSA-N
XLogP1.88
TPSA136.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 51.88
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] 3-phenylbutanoate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-phenylbutanoate (CID 24982452) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-phenylbutanoate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-phenylbutanoate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-phenylbutanoate is COCCN(C(=O)COC(=O)CC(C)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)-(2-methoxyethyl)amino]-2-oxoethyl] 3-phenylbutanoate?
The InChIKey is WIUUTAUOYXMBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6/c1-18(20-11-7-4-8-12-20)15-22(32)36-17-21(31)29(13-14-35-2)23-24(27)30(26(34)28-25(23)33)16-19-9-5-3-6-10-19/h3-12,18H,13-17,27H2,1-2H3,(H,28,33,34).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-phenylbutanoate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-phenylbutanoate has a molecular weight of 494.55 g/mol, XLogP of 1.88, 11 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] 3-phenylbutanoate is sourced from PubChem (CID 24982452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).