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

C22H28N4O5 — CID 55355076

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-cyclopentylacetate
SMILESCCN(C(=O)COC(=O)CC1CCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H28N4O5/c1-2-25(17(27)14-31-18(28)12-15-8-6-7-9-15)19-20(23)26(22(30)24-21(19)29)13-16-10-4-3-5-11-16/h3-5,10-11,15H,2,6-9,12-14,23H2,1H3,(H,24,29,30)
InChIKeyLQRHMZUTVFLUJY-UHFFFAOYSA-N
MW428.49 g/mol
LogP1.64
Rot. Bonds8

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-cyclopentylacetate (PubChem CID 55355076) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-cyclopentylacetate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-cyclopentylacetate
PubChem CID55355076
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-cyclopentylacetate
SMILESCCN(C(=O)COC(=O)CC1CCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H28N4O5/c1-2-25(17(27)14-31-18(28)12-15-8-6-7-9-15)19-20(23)26(22(30)24-21(19)29)13-16-10-4-3-5-11-16/h3-5,10-11,15H,2,6-9,12-14,23H2,1H3,(H,24,29,30)
InChIKeyLQRHMZUTVFLUJY-UHFFFAOYSA-N
XLogP1.64
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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] 2-cyclopentylacetate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-cyclopentylacetate (CID 55355076) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-cyclopentylacetate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-cyclopentylacetate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-cyclopentylacetate is CCN(C(=O)COC(=O)CC1CCCC1)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] 2-cyclopentylacetate?
The InChIKey is LQRHMZUTVFLUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-2-25(17(27)14-31-18(28)12-15-8-6-7-9-15)19-20(23)26(22(30)24-21(19)29)13-16-10-4-3-5-11-16/h3-5,10-11,15H,2,6-9,12-14,23H2,1H3,(H,24,29,30).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-cyclopentylacetate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-cyclopentylacetate has a molecular weight of 428.49 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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] 2-cyclopentylacetate is sourced from PubChem (CID 55355076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).