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

C21H18Cl3N5O5 — CID 25162601

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCCN(C(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H18Cl3N5O5/c1-2-28(13(30)10-34-20(32)16-15(24)14(23)12(22)8-26-16)17-18(25)29(21(33)27-19(17)31)9-11-6-4-3-5-7-11/h3-8H,2,9-10,25H2,1H3,(H,27,31,33)
InChIKeyVYNXVQXSNBFUPP-UHFFFAOYSA-N
MW526.76 g/mol
LogP2.73
Rot. Bonds7

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 25162601) has the molecular formula C21H18Cl3N5O5 and a molecular weight of 526.76 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID25162601
Molecular FormulaC21H18Cl3N5O5
Molecular Weight526.76 g/mol
Exact Mass525.04
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCCN(C(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H18Cl3N5O5/c1-2-28(13(30)10-34-20(32)16-15(24)14(23)12(22)8-26-16)17-18(25)29(21(33)27-19(17)31)9-11-6-4-3-5-7-11/h3-8H,2,9-10,25H2,1H3,(H,27,31,33)
InChIKeyVYNXVQXSNBFUPP-UHFFFAOYSA-N
XLogP2.73
TPSA140.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.76
LogP ≤ 52.73
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] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 25162601) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is CCN(C(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl)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] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is VYNXVQXSNBFUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3N5O5/c1-2-28(13(30)10-34-20(32)16-15(24)14(23)12(22)8-26-16)17-18(25)29(21(33)27-19(17)31)9-11-6-4-3-5-7-11/h3-8H,2,9-10,25H2,1H3,(H,27,31,33).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 526.76 g/mol, XLogP of 2.73, 7 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] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 25162601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).