[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate

C25H28N4O6 — CID 25163145

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
SMILESCCN(C(=O)COC(=O)CCc1ccc(OC)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H28N4O6/c1-3-28(20(30)16-35-21(31)14-11-17-9-12-19(34-2)13-10-17)22-23(26)29(25(33)27-24(22)32)15-18-7-5-4-6-8-18/h4-10,12-13H,3,11,14-16,26H2,1-2H3,(H,27,32,33)
InChIKeyLRJUYPILOIBQGB-UHFFFAOYSA-N
MW480.52 g/mol
LogP1.70
Rot. Bonds10

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate (PubChem CID 25163145) has the molecular formula C25H28N4O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
PubChem CID25163145
Molecular FormulaC25H28N4O6
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
SMILESCCN(C(=O)COC(=O)CCc1ccc(OC)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H28N4O6/c1-3-28(20(30)16-35-21(31)14-11-17-9-12-19(34-2)13-10-17)22-23(26)29(25(33)27-24(22)32)15-18-7-5-4-6-8-18/h4-10,12-13H,3,11,14-16,26H2,1-2H3,(H,27,32,33)
InChIKeyLRJUYPILOIBQGB-UHFFFAOYSA-N
XLogP1.70
TPSA136.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 51.70
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)-ethylamino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate (CID 25163145) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate is CCN(C(=O)COC(=O)CCc1ccc(OC)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)-ethylamino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate?
The InChIKey is LRJUYPILOIBQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6/c1-3-28(20(30)16-35-21(31)14-11-17-9-12-19(34-2)13-10-17)22-23(26)29(25(33)27-24(22)32)15-18-7-5-4-6-8-18/h4-10,12-13H,3,11,14-16,26H2,1-2H3,(H,27,32,33).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate has a molecular weight of 480.52 g/mol, XLogP of 1.70, 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)-ethylamino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 25163145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).