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

C24H26N4O6 — CID 24687735

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
SMILESCc1ccccc1OCCC(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H26N4O6/c1-16-8-6-7-11-18(16)33-13-12-20(30)34-15-19(29)27(2)21-22(25)28(24(32)26-23(21)31)14-17-9-4-3-5-10-17/h3-11H,12-15,25H2,1-2H3,(H,26,31,32)
InChIKeyQXBYYONCEDWIRM-UHFFFAOYSA-N
MW466.49 g/mol
LogP1.45
Rot. Bonds9

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate (PubChem CID 24687735) has the molecular formula C24H26N4O6 and a molecular weight of 466.49 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
PubChem CID24687735
Molecular FormulaC24H26N4O6
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
SMILESCc1ccccc1OCCC(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H26N4O6/c1-16-8-6-7-11-18(16)33-13-12-20(30)34-15-19(29)27(2)21-22(25)28(24(32)26-23(21)31)14-17-9-4-3-5-10-17/h3-11H,12-15,25H2,1-2H3,(H,26,31,32)
InChIKeyQXBYYONCEDWIRM-UHFFFAOYSA-N
XLogP1.45
TPSA136.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 51.45
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)-methylamino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate (CID 24687735) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate is Cc1ccccc1OCCC(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate?
The InChIKey is QXBYYONCEDWIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6/c1-16-8-6-7-11-18(16)33-13-12-20(30)34-15-19(29)27(2)21-22(25)28(24(32)26-23(21)31)14-17-9-4-3-5-10-17/h3-11H,12-15,25H2,1-2H3,(H,26,31,32).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate has a molecular weight of 466.49 g/mol, XLogP of 1.45, 9 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)-methylamino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate is sourced from PubChem (CID 24687735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).