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

C25H28N4O6 — CID 24687181

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
SMILESCc1ccc(C)c(OCCC(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1
InChIInChI=1S/C25H28N4O6/c1-16-9-10-17(2)19(13-16)34-12-11-21(31)35-15-20(30)28(3)22-23(26)29(25(33)27-24(22)32)14-18-7-5-4-6-8-18/h4-10,13H,11-12,14-15,26H2,1-3H3,(H,27,32,33)
InChIKeyDQPNXHXZYFGLNP-UHFFFAOYSA-N
MW480.52 g/mol
LogP1.76
Rot. Bonds9

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate (PubChem CID 24687181) 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)-methylamino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
PubChem CID24687181
Molecular FormulaC25H28N4O6
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
SMILESCc1ccc(C)c(OCCC(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1
InChIInChI=1S/C25H28N4O6/c1-16-9-10-17(2)19(13-16)34-12-11-21(31)35-15-20(30)28(3)22-23(26)29(25(33)27-24(22)32)14-18-7-5-4-6-8-18/h4-10,13H,11-12,14-15,26H2,1-3H3,(H,27,32,33)
InChIKeyDQPNXHXZYFGLNP-UHFFFAOYSA-N
XLogP1.76
TPSA136.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 51.76
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-(2,5-dimethylphenoxy)propanoate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate (CID 24687181) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate is Cc1ccc(C)c(OCCC(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate?
The InChIKey is DQPNXHXZYFGLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6/c1-16-9-10-17(2)19(13-16)34-12-11-21(31)35-15-20(30)28(3)22-23(26)29(25(33)27-24(22)32)14-18-7-5-4-6-8-18/h4-10,13H,11-12,14-15,26H2,1-3H3,(H,27,32,33).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate has a molecular weight of 480.52 g/mol, XLogP of 1.76, 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-(2,5-dimethylphenoxy)propanoate is sourced from PubChem (CID 24687181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).